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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:15 UTC

Update Date

2021-09-14 14:59:13 UTC

HMDB ID

HMDB0012993

Secondary Accession Numbers

HMDB12993

Metabolite Identification

Common Name

Leukotriene C5

Description

Leukotriene C5 is a slow reacting substance derived from eicosapentaenoic acid.Leukotriene C5 has similar biological activity on the isolated guinea pig ileum but is less potent than is leukotriene C4. Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016482D          

 43 42  0  0  1  0            999 V2000
   12.1404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4279  -10.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -11.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0279  -14.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1404  -12.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7904  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -11.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -11.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

HMDB0012993
     RDKit          3D
Leukotriene C5
 88 87  0  0  0  0  0  0  0  0999 V2000
    9.4172   -3.3449    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -3.1550    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8925   -0.8523   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0521    0.3749   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    1.5152   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    1.7582   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.8141   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.6550   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    1.7360    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3674   -1.1182    5.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END


  Mrv1652303102016482D          

 43 42  0  0  1  0            999 V2000
   12.1404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0779   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -10.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -11.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3154  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404  -14.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5529  -14.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -15.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3779  -16.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -17.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -17.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -17.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2654  -16.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -18.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -19.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -18.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -15.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -16.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -14.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -14.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -13.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5529  -13.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1404  -12.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -11.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -11.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012993

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h3-4,6-7,9-13,16,22-25,34H,2,5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b4-3-,7-6-,10-9-,12-11+,16-13+/t22-,23+,24+,25-/m1/s1

> <INCHI_KEY>
OSBTVMNXIHRFGN-KERZFGRDSA-N

> <FORMULA>
C30H45N3O9S

> <MOLECULAR_WEIGHT>
623.758

> <EXACT_MASS>
623.287650743

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.41939142001875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3765697471242752

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5416019073472174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8010813436584683

> <JCHEM_PKA_STRONGEST_BASIC>
9.311641344435598

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
169.62760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012993
     RDKit          3D
Leukotriene C5
 88 87  0  0  0  0  0  0  0  0999 V2000
    9.4172   -3.3449    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -3.1550    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926   -1.8984    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -0.8678   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8925   -0.8523   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.6321   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.3749   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    1.5152   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    1.7582   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.8141   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.6550   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    1.7360    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.5579   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.6160    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    1.4271   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0543    0.6411    0.6581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -1.0496    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -1.6308    1.8674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9817   -1.5641    0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -2.7886    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -3.8628    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.7433   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435   -4.1805   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -4.0921   -1.6742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3760   -3.3826   -0.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -3.3766   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588   -3.8070   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6028   -2.1820   -3.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.7247    3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0503    3.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -0.5732    4.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    0.3235    5.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.1166    5.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.1182    5.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    0.5867    6.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.6786   -1.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4910    3.1351   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    2.4920   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    3.6624   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    4.9376   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    5.9880   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    5.7277   -3.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    7.2770   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -4.3700    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -2.5971    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015   -3.2184    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110   -3.9957   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -3.3914    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792   -1.8071    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858    0.0659   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.3069   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -1.9418   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -1.4448   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    0.2979   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    2.4985   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    1.5735   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    1.9337   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    2.0075    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.4571   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    1.9303    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.3617   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.8069    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.6992   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -1.0481    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -1.6507    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -2.6501    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.6765    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -2.1960    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -2.2585   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230   -4.7008    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -4.6281   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969   -5.1255   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3022   -3.6008    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2420   -2.3554   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -2.1744   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -1.1095    4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.3542    5.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    1.3517    4.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154    1.1854    6.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    3.5001   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.9888   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.6295   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    2.1790   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    3.8800   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    3.3909   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2906   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    4.8904   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    8.0643   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  6
 17 64  1  0
 17 65  1  0
 18 66  1  1
 19 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 28 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
 36 80  1  1
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 43 88  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      22.662 -18.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.122 -18.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.352 -16.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.812 -16.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.042 -18.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.502 -18.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.732 -19.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.502 -20.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.732 -22.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.502 -23.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.042 -23.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.812 -24.908   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.352 -24.908   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.122 -26.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.662 -26.242   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      23.432 -27.576   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      24.972 -27.576   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.742 -28.909   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      24.972 -30.243   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      25.742 -31.577   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.972 -32.910   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.282 -31.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.052 -32.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.592 -32.910   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      30.362 -31.577   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      30.362 -34.244   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.592 -35.578   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      31.902 -34.244   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      27.282 -28.909   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.052 -30.243   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      28.052 -27.576   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      29.592 -27.576   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.362 -26.242   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.902 -26.242   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      29.592 -24.908   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      23.432 -24.908   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.662 -23.575   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.972 -24.908   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.742 -23.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.282 -23.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.052 -22.241   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.592 -22.241   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      27.282 -20.907   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0012993
HETATM    1  C1  UNL     1       9.417  -3.345   1.891  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.253  -3.155   0.371  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.893  -1.898   0.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.324  -0.868  -0.514  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.893  -0.852  -0.864  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.669  -0.632  -2.302  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.052   0.375  -2.837  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.445   1.515  -2.214  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.469   1.758  -0.788  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.350   1.814  -0.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.017   1.655  -0.583  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.944   1.736   0.207  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.634   1.558  -0.394  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.500   1.616   0.289  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.820   1.427  -0.367  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.054   0.641   0.658  1.00  0.00           S  
HETATM   17  C16 UNL     1      -1.644  -1.050   1.090  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.835  -1.631   1.867  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.982  -1.564   0.949  1.00  0.00           N  
HETATM   20  C18 UNL     1      -4.574  -2.789   0.537  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.124  -3.863   0.951  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.735  -2.743  -0.394  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.143  -4.181  -0.722  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.334  -4.092  -1.674  1.00  0.00           C  
HETATM   25  N2  UNL     1      -8.376  -3.383  -0.984  1.00  0.00           N  
HETATM   26  C22 UNL     1      -6.951  -3.377  -2.913  1.00  0.00           C  
HETATM   27  O2  UNL     1      -6.059  -3.807  -3.677  1.00  0.00           O  
HETATM   28  O3  UNL     1      -7.603  -2.182  -3.245  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.089  -0.725   3.007  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.156  -0.050   3.034  1.00  0.00           O  
HETATM   31  N3  UNL     1      -2.183  -0.573   4.090  1.00  0.00           N  
HETATM   32  C24 UNL     1      -2.493   0.324   5.172  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.753  -0.117   5.816  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.367  -1.118   5.416  1.00  0.00           O  
HETATM   35  O6  UNL     1      -4.299   0.587   6.905  1.00  0.00           O  
HETATM   36  C26 UNL     1      -1.330   2.679  -1.049  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.491   3.135  -2.042  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.758   2.492  -1.464  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.361   3.662  -2.152  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.393   4.938  -1.369  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.025   5.988  -2.204  1.00  0.00           C  
HETATM   42  O8  UNL     1      -4.425   5.728  -3.360  1.00  0.00           O  
HETATM   43  O9  UNL     1      -4.188   7.277  -1.727  1.00  0.00           O  
HETATM   44  H1  UNL     1       9.135  -4.370   2.146  1.00  0.00           H  
HETATM   45  H2  UNL     1       8.867  -2.597   2.463  1.00  0.00           H  
HETATM   46  H3  UNL     1      10.502  -3.218   2.108  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.911  -3.996  -0.055  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.264  -3.391   0.048  1.00  0.00           H  
HETATM   49  H6  UNL     1      10.979  -1.807   0.252  1.00  0.00           H  
HETATM   50  H7  UNL     1       9.886   0.066  -0.747  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.239  -0.307  -0.199  1.00  0.00           H  
HETATM   52  H9  UNL     1       7.526  -1.942  -0.690  1.00  0.00           H  
HETATM   53  H10 UNL     1       8.096  -1.445  -2.967  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.011   0.298  -3.977  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.855   2.498  -2.723  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.380   1.573  -2.625  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.444   1.934  -0.256  1.00  0.00           H  
HETATM   58  H15 UNL     1       5.456   2.007   0.986  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.831   1.457  -1.623  1.00  0.00           H  
HETATM   60  H17 UNL     1       3.111   1.930   1.242  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.528   1.362  -1.473  1.00  0.00           H  
HETATM   62  H19 UNL     1       0.592   1.807   1.356  1.00  0.00           H  
HETATM   63  H20 UNL     1      -0.609   0.699  -1.210  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.797  -1.048   1.809  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.455  -1.651   0.193  1.00  0.00           H  
HETATM   66  H23 UNL     1      -2.637  -2.650   2.191  1.00  0.00           H  
HETATM   67  H24 UNL     1      -4.369  -0.676   0.594  1.00  0.00           H  
HETATM   68  H25 UNL     1      -6.597  -2.196   0.055  1.00  0.00           H  
HETATM   69  H26 UNL     1      -5.445  -2.258  -1.338  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.423  -4.701   0.206  1.00  0.00           H  
HETATM   71  H28 UNL     1      -5.266  -4.628  -1.245  1.00  0.00           H  
HETATM   72  H29 UNL     1      -7.597  -5.125  -1.954  1.00  0.00           H  
HETATM   73  H30 UNL     1      -8.302  -3.601   0.033  1.00  0.00           H  
HETATM   74  H31 UNL     1      -8.242  -2.355  -1.146  1.00  0.00           H  
HETATM   75  H32 UNL     1      -8.537  -2.174  -3.622  1.00  0.00           H  
HETATM   76  H33 UNL     1      -1.270  -1.110   4.128  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.666   0.354   5.915  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.653   1.352   4.760  1.00  0.00           H  
HETATM   79  H36 UNL     1      -5.115   1.185   6.807  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.344   3.500  -0.267  1.00  0.00           H  
HETATM   81  H38 UNL     1      -0.940   2.989  -2.910  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.808   1.629  -2.166  1.00  0.00           H  
HETATM   83  H40 UNL     1      -3.342   2.179  -0.574  1.00  0.00           H  
HETATM   84  H41 UNL     1      -2.897   3.880  -3.134  1.00  0.00           H  
HETATM   85  H42 UNL     1      -4.429   3.391  -2.392  1.00  0.00           H  
HETATM   86  H43 UNL     1      -2.326   5.291  -1.235  1.00  0.00           H  
HETATM   87  H44 UNL     1      -3.926   4.890  -0.415  1.00  0.00           H  
HETATM   88  H45 UNL     1      -3.934   8.064  -2.344  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4    4   49
CONECT    4    5   50
CONECT    5    6   51   52
CONECT    6    7    7   53
CONECT    7    8   54
CONECT    8    9   55   56
CONECT    9   10   10   57
CONECT   10   11   58
CONECT   11   12   12   59
CONECT   12   13   60
CONECT   13   14   14   61
CONECT   14   15   62
CONECT   15   16   36   63
CONECT   16   17
CONECT   17   18   64   65
CONECT   18   19   29   66
CONECT   19   20   67
CONECT   20   21   21   22
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   26   72
CONECT   25   73   74
CONECT   26   27   27   28
CONECT   28   75
CONECT   29   30   30   31
CONECT   31   32   76
CONECT   32   33   77   78
CONECT   33   34   34   35
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   82   83
CONECT   39   40   84   85
CONECT   40   41   86   87
CONECT   41   42   42   43
CONECT   43   88
END

HMDB0012993
     RDKit          3D
Leukotriene C5
 88 87  0  0  0  0  0  0  0  0999 V2000
    9.4172   -3.3449    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -3.1550    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926   -1.8984    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -0.8678   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8925   -0.8523   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.6321   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.3749   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    1.5152   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    1.7582   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.8141   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.6550   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    1.7360    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.5579   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.6160    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    1.4271   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0543    0.6411    0.6581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -1.0496    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -1.6308    1.8674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9817   -1.5641    0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -2.7886    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -3.8628    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.7433   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435   -4.1805   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -4.0921   -1.6742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3760   -3.3826   -0.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -3.3766   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588   -3.8070   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6028   -2.1820   -3.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.7247    3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0503    3.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -0.5732    4.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    0.3235    5.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.1166    5.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.1182    5.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    0.5867    6.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.6786   -1.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4910    3.1351   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    2.4920   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    3.6624   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    4.9376   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    5.9880   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    5.7277   -3.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    7.2770   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -4.3700    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -2.5971    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015   -3.2184    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110   -3.9957   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -3.3914    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792   -1.8071    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858    0.0659   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.3069   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -1.9418   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -1.4448   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    0.2979   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    2.4985   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    1.5735   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    1.9337   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    2.0075    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.4571   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    1.9303    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.3617   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.8069    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.6992   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -1.0481    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -1.6507    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -2.6501    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.6765    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -2.1960    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -2.2585   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230   -4.7008    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -4.6281   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969   -5.1255   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3022   -3.6008    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2420   -2.3554   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -2.1744   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -1.1095    4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.3542    5.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    1.3517    4.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154    1.1854    6.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    3.5001   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.9888   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.6295   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    2.1790   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    3.8800   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    3.3909   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2906   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    4.8904   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    8.0643   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  6
 17 64  1  0
 17 65  1  0
 18 66  1  1
 19 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 28 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
 36 80  1  1
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 43 88  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Leukotriene C-5	MeSH
5-Hydroxy-6-S-glutathionyl-7,9,11,14,17-eicosapentaenoic acid	MeSH
LTC(,5)	HMDB
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoate	Generator
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoate	Generator
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid	Generator
Leukotriene C5	MeSH

Chemical Formula

C₃₀H₄₅N₃O₉S

Average Molecular Weight

623.758

Monoisotopic Molecular Weight

623.287650743

IUPAC Name

(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

CAS Registry Number

75207-09-9

SMILES

CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h3-4,6-7,9-13,16,22-25,34H,2,5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b4-3-,7-6-,10-9-,12-11+,16-13+/t22-,23+,24+,25-/m1/s1

InChI Key

OSBTVMNXIHRFGN-KERZFGRDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Isoleucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Azole
Tertiary carboxylic acid amide
Imidazole
Pyrrolidine
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Organic 1,3-dipolar compound
Azacycle
Monocarboxylic acid or derivatives
Carboximidamide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Amine
Organonitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012993)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-0.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.35 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	169.63 m³·mol⁻¹	ChemAxon
Polarizability	67.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	249.976	31661259
DarkChem	[M-H]-	240.809	31661259
DeepCCS	[M+H]+	244.629	30932474
DeepCCS	[M-H]-	242.804	30932474
DeepCCS	[M-2H]-	276.045	30932474
DeepCCS	[M+Na]+	250.235	30932474
AllCCS	[M+H]+	255.1	32859911
AllCCS	[M+H-H2O]+	254.1	32859911
AllCCS	[M+NH4]+	256.0	32859911
AllCCS	[M+Na]+	256.3	32859911
AllCCS	[M-H]-	244.0	32859911
AllCCS	[M+Na-2H]-	248.5	32859911
AllCCS	[M+HCOO]-	253.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.62 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7066 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	121.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2883.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	628.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	503.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	535.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1477.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	642.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1586.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene C5	CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	7582.8	Standard polar	33892256
Leukotriene C5	CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	3421.5	Standard non polar	33892256
Leukotriene C5	CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	5271.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene C5,1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5283.0	Semi standard non polar	33892256
Leukotriene C5,1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5316.5	Semi standard non polar	33892256
Leukotriene C5,1TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5360.8	Semi standard non polar	33892256
Leukotriene C5,1TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5328.6	Semi standard non polar	33892256
Leukotriene C5,1TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5436.5	Semi standard non polar	33892256
Leukotriene C5,1TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5298.7	Semi standard non polar	33892256
Leukotriene C5,1TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5334.8	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5194.6	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5208.2	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5240.9	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #12	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5290.1	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #13	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5396.5	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #14	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5264.5	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #15	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5293.3	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #16	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5364.3	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #17	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5225.0	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #18	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5252.9	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #19	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5332.4	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5245.6	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #20	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5478.1	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #21	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5358.2	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #22	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5206.9	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5210.1	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5330.1	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5180.5	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5207.7	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5276.9	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5241.9	Semi standard non polar	33892256
Leukotriene C5,2TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5359.3	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5162.3	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5249.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5116.7	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #12	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5132.6	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #13	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5226.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #14	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5385.3	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #15	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5242.0	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #16	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5084.5	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #17	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5209.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #18	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5326.1	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #19	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5193.8	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5129.1	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #20	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5214.3	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #21	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5288.5	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #22	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5144.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #23	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5166.8	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #24	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5254.4	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #25	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5386.0	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #26	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5272.3	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #27	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5129.2	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #28	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5335.8	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #29	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5209.3	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5236.6	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #30	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5223.4	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #31	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5311.7	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #32	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5429.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #33	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5319.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #34	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5195.4	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #35	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5268.6	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #36	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5386.4	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #37	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5277.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #38	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5134.0	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #39	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5218.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5094.7	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #40	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5366.5	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #41	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5386.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5120.9	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5178.6	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5296.8	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5164.8	Semi standard non polar	33892256
Leukotriene C5,3TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5177.6	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5525.6	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5572.5	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5596.8	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5581.5	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5636.2	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5558.1	Semi standard non polar	33892256
Leukotriene C5,1TBDMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5557.7	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5670.1	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5692.3	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5698.9	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #12	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5771.7	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #13	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5831.0	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #14	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5739.5	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #15	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5740.7	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #16	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5807.1	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #17	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5710.8	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #18	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5710.8	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #19	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5770.4	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5717.6	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #20	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5910.3	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #21	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5773.4	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #22	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5635.0	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5685.6	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	5764.9	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5658.1	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5653.3	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5760.2	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5726.8	Semi standard non polar	33892256
Leukotriene C5,2TBDMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5804.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r0-3202091000-48129f9e3cc36b92a78f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (1 TMS) - 70eV, Positive	splash10-0g29-7404098000-ded18f9879f2393abc5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene C5 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 10V, Positive-QTOF	splash10-0bvr-1010195000-8a549dc1e42366d55666	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 20V, Positive-QTOF	splash10-004i-6403490000-f13f9919402436546b63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 40V, Positive-QTOF	splash10-004i-9547230000-ef329efb9cefa0b7e987	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 10V, Negative-QTOF	splash10-0fka-0116059000-5b9a5ddc84f063009b74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 20V, Negative-QTOF	splash10-001j-0139110000-8aa81e4cc4b09210234a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 40V, Negative-QTOF	splash10-0002-2913000000-0539679597a406c7a215	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 10V, Positive-QTOF	splash10-05g0-1524019000-12ace4eb69a1ecb37698	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 20V, Positive-QTOF	splash10-00kr-2901000000-363bd3c4faf5e757bd16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 40V, Positive-QTOF	splash10-05o0-2900000000-79c6ddcf4dad397ef5eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 10V, Negative-QTOF	splash10-00di-0010009000-64074eb6c34cfc1be988	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 20V, Negative-QTOF	splash10-00di-1951024000-0688a9fc23b256a919f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene C5 40V, Negative-QTOF	splash10-0007-6900010000-ef94e3a551ff8fdc5964	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029237

KNApSAcK ID

Not Available

Chemspider ID

30776672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481570

PDB ID

Not Available

ChEBI ID

172777

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Leukotriene C5 (HMDB0012993)

MOL for HMDB0012993 (Leukotriene C5)

3D MOL for HMDB0012993 (Leukotriene C5)

3D SDF for HMDB0012993 (Leukotriene C5)

3D-SDF for HMDB0012993 (Leukotriene C5)

PDB for HMDB0012993 (Leukotriene C5)

3D PDB for HMDB0012993 (Leukotriene C5)

SMILES for HMDB0012993 (Leukotriene C5)

INCHI for HMDB0012993 (Leukotriene C5)

Structure for HMDB0012993 (Leukotriene C5)

3D Structure for HMDB0012993 (Leukotriene C5)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra