Hmdb loader

Showing metabocard for PG(i-13:0/a-21:0) (HMDB0116676)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 08:59:36 UTC
Update Date2022-11-30 19:26:42 UTC
HMDB IDHMDB0116676
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(i-13:0/a-21:0)
DescriptionPG(i-13:0/a-21:0) is a phosphatidylglycerol - a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PG(i-13:0/a-21:0), in particular, consists of one chain of isotridecanoic acid at the C-1 position and one chain of anteisoheneicosanoic acid at the C-2 position. Phosphatidylglycerol is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant (up to 11% of the total). It is well established that the concentration of phosphatidylglycerol increases during fetal development. Phosphatidylglycerol may be present in animal tissues merely as a precursor for cardiolipin synthesis.
Structure
Data?1563873745
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116676 (PG(i-13:0/a-21:0))

PG(i-13:0/a-21:0)
  Mrv1652309181707342D          

 53 52  0  0  1  0            999 V2000
   14.0374  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6871  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7126  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -25.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -23.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775  -24.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0628  -23.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7379  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4131  -23.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0883  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9894  -23.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011  -23.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -23.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1561  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4420  -23.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1231  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6948  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4476  -25.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  5 18  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0116676 (PG(i-13:0/a-21:0))

HMDB0116676
     RDKit          3D
PG(i-13:0/a-21:0)
130129  0  0  0  0  0  0  0  0999 V2000
   11.4968    3.4315    2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3411    2.6195    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    1.2880    2.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935    0.5626    3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5101    1.5580    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9989    0.3738    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1111   -0.7025    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307   -0.4398   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    0.4559   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.6431   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2413   -0.6437   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404   -1.3503   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -0.5690   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2874   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    0.4564   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    0.7900   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.4531   -2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.3979   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -0.8087   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.4553   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.0791   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    1.2458   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.6840   -1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -0.2687   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1995   -1.1500    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.6995    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    0.4968    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.3534    1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035    0.7381    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547   -0.4773    1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781   -0.9560    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -0.1155   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2043    0.3380   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0577    1.5424    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4848    3.0477   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7450   -0.2349   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.5422   -2.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.7251   -3.3338 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9164   -0.6327   -3.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6295   -3.2150   -3.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959   -3.6296   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2847    3.1909    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8615    2.4936    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034    0.7368    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623    0.7574    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2767    0.9432    4.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4631   -0.5385    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905    2.0797    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047    2.2849    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9265   -0.0638    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    0.7904   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6948   -1.2806    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7522   -1.5457   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224   -1.4219   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4593   -0.0435   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593    1.4544   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    0.0035    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690    1.4218   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054    1.0402   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9955   -1.3188   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198   -0.4408   -2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -2.2794   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2822   -1.7088    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013    0.3947    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -1.1766    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193    0.3098   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -1.2616   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    1.3745    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.1538    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.3811   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.4149   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.2223   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9657   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -1.8339   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -2.2795   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0773    0.0556   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -1.4004   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.3343   -2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    0.8029   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.1621    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -1.3321    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529    1.6818    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116676 (PG(i-13:0/a-21:0))

PG(i-13:0/a-21:0)
  Mrv1652309181707342D          

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M  END
> <DATABASE_ID>
HMDB0116676

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C40H79O10P/c1-5-36(4)28-24-20-16-12-10-8-6-7-9-11-13-17-22-26-30-40(44)50-38(34-49-51(45,46)48-32-37(42)31-41)33-47-39(43)29-25-21-18-14-15-19-23-27-35(2)3/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t36?,37-,38+/m0/s1

> <INCHI_KEY>
JUFHIQGDHFWPCI-GGJINPDOSA-N

> <FORMULA>
C40H79O10P

> <MOLECULAR_WEIGHT>
751.036

> <EXACT_MASS>
750.541085742

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.36298442017394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(18-methylicosanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
11.511089712

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
204.4061

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(18-methylicosanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116676 (PG(i-13:0/a-21:0))

HMDB0116676
     RDKit          3D
PG(i-13:0/a-21:0)
130129  0  0  0  0  0  0  0  0999 V2000
   11.4968    3.4315    2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8615    2.4936    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034    0.7368    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623    0.7574    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2767    0.9432    4.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4631   -0.5385    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0047    2.2849    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9265   -0.0638    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0116676 (PG(i-13:0/a-21:0))

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(i-13:0/a-21:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
HETATM    1  C   UNK     0      26.203 -45.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.943 -45.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.683 -45.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.464 -45.825   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.422 -45.825   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.959 -47.281   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      28.724 -45.098   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      27.996 -43.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.451 -46.358   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.984 -44.370   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.244 -45.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.504 -44.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.765 -45.098   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      26.040 -47.336   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      34.955 -44.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      33.580 -43.091   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      31.362 -43.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.089 -45.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.089 -43.615   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.756 -45.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.423 -45.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.090 -45.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.756 -45.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.423 -45.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090 -45.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.757 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.424 -45.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.091 -45.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.758 -45.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.425 -45.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.425 -44.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.628 -47.279   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.295 -48.051   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.962 -47.279   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.629 -48.051   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.296 -47.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.963 -48.051   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.630 -47.279   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.297 -48.051   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.036 -47.279   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.369 -48.051   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.369 -46.511   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.702 -47.282   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   32                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16   17   13                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END
Download

3D PDB for HMDB0116676 (PG(i-13:0/a-21:0))

COMPND    HMDB0116676
HETATM    1  C1  UNL     1      11.497   3.431   2.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.341   2.619   3.272  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.755   1.288   2.675  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.593   0.563   3.701  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.510   1.558   1.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.999   0.374   0.678  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.111  -0.702   0.238  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.031  -0.440  -0.726  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.949   0.456  -0.285  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.886   0.643  -1.372  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.241  -0.644  -1.737  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.540  -1.350  -0.628  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.412  -0.569  -0.011  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.398  -0.287  -1.111  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.241   0.456  -0.510  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.241   0.790  -1.587  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.745  -0.453  -2.241  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.072  -1.398  -1.316  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.840  -0.809  -0.687  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.871  -0.455  -1.776  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.382   0.079  -1.126  1.00  0.00           C  
HETATM   22  O1  UNL     1      -0.355   1.246  -0.701  1.00  0.00           O  
HETATM   23  O2  UNL     1      -1.501  -0.684  -1.011  1.00  0.00           O  
HETATM   24  C22 UNL     1      -2.695  -0.269  -0.442  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.200  -1.150   0.645  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.413  -0.699   1.142  1.00  0.00           O  
HETATM   27  C24 UNL     1      -4.731   0.497   1.709  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.817   1.353   1.808  1.00  0.00           O  
HETATM   29  C25 UNL     1      -6.104   0.738   2.176  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.955  -0.477   1.983  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.178  -0.956   0.619  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.811  -0.116  -0.407  1.00  0.00           C  
HETATM   33  C29 UNL     1      -9.204   0.338  -0.259  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.540   1.200   0.897  1.00  0.00           C  
HETATM   35  C31 UNL     1     -11.058   1.542   0.808  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.360   2.417   1.985  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.769   2.833   2.143  1.00  0.00           C  
HETATM   38  C34 UNL     1     -13.394   3.638   1.072  1.00  0.00           C  
HETATM   39  C35 UNL     1     -13.485   3.048  -0.290  1.00  0.00           C  
HETATM   40  C36 UNL     1     -14.851   3.901   1.525  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.745  -0.235  -1.560  1.00  0.00           C  
HETATM   42  O5  UNL     1      -3.791  -1.542  -2.058  1.00  0.00           O  
HETATM   43  P1  UNL     1      -4.867  -1.725  -3.334  1.00  0.00           P  
HETATM   44  O6  UNL     1      -5.916  -0.633  -3.330  1.00  0.00           O  
HETATM   45  O7  UNL     1      -3.971  -1.511  -4.769  1.00  0.00           O  
HETATM   46  O8  UNL     1      -5.629  -3.215  -3.362  1.00  0.00           O  
HETATM   47  C38 UNL     1      -6.096  -3.630  -2.138  1.00  0.00           C  
HETATM   48  C39 UNL     1      -6.771  -4.986  -2.254  1.00  0.00           C  
HETATM   49  O9  UNL     1      -5.880  -5.950  -2.712  1.00  0.00           O  
HETATM   50  C40 UNL     1      -7.231  -5.387  -0.872  1.00  0.00           C  
HETATM   51  O10 UNL     1      -7.869  -6.628  -0.874  1.00  0.00           O  
HETATM   52  H1  UNL     1      12.121   3.943   1.569  1.00  0.00           H  
HETATM   53  H2  UNL     1      10.629   2.889   1.920  1.00  0.00           H  
HETATM   54  H3  UNL     1      11.063   4.268   2.944  1.00  0.00           H  
HETATM   55  H4  UNL     1      13.285   3.191   3.464  1.00  0.00           H  
HETATM   56  H5  UNL     1      11.861   2.494   4.267  1.00  0.00           H  
HETATM   57  H6  UNL     1      11.803   0.737   2.477  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.662   0.757   3.498  1.00  0.00           H  
HETATM   59  H8  UNL     1      13.277   0.943   4.707  1.00  0.00           H  
HETATM   60  H9  UNL     1      13.463  -0.539   3.679  1.00  0.00           H  
HETATM   61  H10 UNL     1      14.490   2.080   1.767  1.00  0.00           H  
HETATM   62  H11 UNL     1      13.005   2.285   0.787  1.00  0.00           H  
HETATM   63  H12 UNL     1      14.927  -0.064   1.224  1.00  0.00           H  
HETATM   64  H13 UNL     1      14.524   0.790  -0.257  1.00  0.00           H  
HETATM   65  H14 UNL     1      12.695  -1.281   1.152  1.00  0.00           H  
HETATM   66  H15 UNL     1      13.752  -1.546  -0.239  1.00  0.00           H  
HETATM   67  H16 UNL     1      11.522  -1.422  -1.023  1.00  0.00           H  
HETATM   68  H17 UNL     1      12.459  -0.044  -1.715  1.00  0.00           H  
HETATM   69  H18 UNL     1      11.259   1.454  -0.003  1.00  0.00           H  
HETATM   70  H19 UNL     1      10.474   0.004   0.626  1.00  0.00           H  
HETATM   71  H20 UNL     1       9.169   1.422  -1.030  1.00  0.00           H  
HETATM   72  H21 UNL     1      10.405   1.040  -2.255  1.00  0.00           H  
HETATM   73  H22 UNL     1       9.995  -1.319  -2.200  1.00  0.00           H  
HETATM   74  H23 UNL     1       8.520  -0.441  -2.591  1.00  0.00           H  
HETATM   75  H24 UNL     1       8.082  -2.279  -1.055  1.00  0.00           H  
HETATM   76  H25 UNL     1       9.282  -1.709   0.118  1.00  0.00           H  
HETATM   77  H26 UNL     1       7.701   0.395   0.417  1.00  0.00           H  
HETATM   78  H27 UNL     1       6.969  -1.177   0.783  1.00  0.00           H  
HETATM   79  H28 UNL     1       6.819   0.310  -1.939  1.00  0.00           H  
HETATM   80  H29 UNL     1       6.047  -1.262  -1.524  1.00  0.00           H  
HETATM   81  H30 UNL     1       5.618   1.374   0.014  1.00  0.00           H  
HETATM   82  H31 UNL     1       4.736  -0.154   0.288  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.438   1.381  -1.095  1.00  0.00           H  
HETATM   84  H33 UNL     1       4.762   1.415  -2.348  1.00  0.00           H  
HETATM   85  H34 UNL     1       3.034  -0.222  -3.085  1.00  0.00           H  
HETATM   86  H35 UNL     1       4.591  -0.966  -2.751  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.745  -1.834  -0.548  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.711  -2.280  -1.915  1.00  0.00           H  
HETATM   89  H38 UNL     1       1.377  -1.606  -0.073  1.00  0.00           H  
HETATM   90  H39 UNL     1       2.077   0.056  -0.031  1.00  0.00           H  
HETATM   91  H40 UNL     1       0.623  -1.400  -2.305  1.00  0.00           H  
HETATM   92  H41 UNL     1       1.232   0.334  -2.468  1.00  0.00           H  
HETATM   93  H42 UNL     1      -2.604   0.803  -0.092  1.00  0.00           H  
HETATM   94  H43 UNL     1      -3.428  -2.162   0.172  1.00  0.00           H  
HETATM   95  H44 UNL     1      -2.443  -1.332   1.446  1.00  0.00           H  
HETATM   96  H45 UNL     1      -6.553   1.682   1.810  1.00  0.00           H  
HETATM   97  H46 UNL     1      -6.023   0.886   3.293  1.00  0.00           H  
HETATM   98  H47 UNL     1      -6.281  -1.317   2.458  1.00  0.00           H  
HETATM   99  H48 UNL     1      -7.780  -0.468   2.694  1.00  0.00           H  
HETATM  100  H49 UNL     1      -7.880  -1.875   0.723  1.00  0.00           H  
HETATM  101  H50 UNL     1      -6.265  -1.472   0.184  1.00  0.00           H  
HETATM  102  H51 UNL     1      -7.126   0.733  -0.748  1.00  0.00           H  
HETATM  103  H52 UNL     1      -7.811  -0.756  -1.362  1.00  0.00           H  
HETATM  104  H53 UNL     1      -9.948  -0.502  -0.390  1.00  0.00           H  
HETATM  105  H54 UNL     1      -9.423   0.978  -1.186  1.00  0.00           H  
HETATM  106  H55 UNL     1      -9.038   2.162   0.798  1.00  0.00           H  
HETATM  107  H56 UNL     1      -9.462   0.674   1.837  1.00  0.00           H  
HETATM  108  H57 UNL     1     -11.623   0.604   0.844  1.00  0.00           H  
HETATM  109  H58 UNL     1     -11.208   2.014  -0.177  1.00  0.00           H  
HETATM  110  H59 UNL     1     -10.749   3.373   1.947  1.00  0.00           H  
HETATM  111  H60 UNL     1     -10.950   1.924   2.919  1.00  0.00           H  
HETATM  112  H61 UNL     1     -12.813   3.464   3.082  1.00  0.00           H  
HETATM  113  H62 UNL     1     -13.400   1.911   2.295  1.00  0.00           H  
HETATM  114  H63 UNL     1     -12.917   4.647   0.965  1.00  0.00           H  
HETATM  115  H64 UNL     1     -13.521   1.950  -0.336  1.00  0.00           H  
HETATM  116  H65 UNL     1     -12.741   3.499  -1.015  1.00  0.00           H  
HETATM  117  H66 UNL     1     -14.469   3.422  -0.748  1.00  0.00           H  
HETATM  118  H67 UNL     1     -15.205   4.814   1.031  1.00  0.00           H  
HETATM  119  H68 UNL     1     -15.406   2.976   1.206  1.00  0.00           H  
HETATM  120  H69 UNL     1     -14.863   3.935   2.615  1.00  0.00           H  
HETATM  121  H70 UNL     1      -3.359   0.483  -2.295  1.00  0.00           H  
HETATM  122  H71 UNL     1      -4.694   0.077  -1.078  1.00  0.00           H  
HETATM  123  H72 UNL     1      -3.233  -2.137  -4.853  1.00  0.00           H  
HETATM  124  H73 UNL     1      -5.251  -3.782  -1.426  1.00  0.00           H  
HETATM  125  H74 UNL     1      -6.828  -2.904  -1.759  1.00  0.00           H  
HETATM  126  H75 UNL     1      -7.622  -4.946  -2.973  1.00  0.00           H  
HETATM  127  H76 UNL     1      -5.226  -6.204  -2.008  1.00  0.00           H  
HETATM  128  H77 UNL     1      -6.301  -5.514  -0.255  1.00  0.00           H  
HETATM  129  H78 UNL     1      -7.856  -4.596  -0.406  1.00  0.00           H  
HETATM  130  H79 UNL     1      -7.608  -7.175  -0.088  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    5   57
CONECT    4   58   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   91   92
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   41   93
CONECT   25   26   94   95
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39   40  114
CONECT   39  115  116  117
CONECT   40  118  119  120
CONECT   41   42  121  122
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  123
CONECT   46   47
CONECT   47   48  124  125
CONECT   48   49   50  126
CONECT   49  127
CONECT   50   51  128  129
CONECT   51  130
END
Download

SMILES for HMDB0116676 (PG(i-13:0/a-21:0))

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
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INCHI for HMDB0116676 (PG(i-13:0/a-21:0))

InChI=1S/C40H79O10P/c1-5-36(4)28-24-20-16-12-10-8-6-7-9-11-13-17-22-26-30-40(44)50-38(34-49-51(45,46)48-32-37(42)31-41)33-47-39(43)29-25-21-18-14-15-19-23-27-35(2)3/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t36?,37-,38+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isotridecanoyl-2-anteisoheneicosanoyl-sn-glycero-3-phospho-(1'-glycerol)HMDB
1-Isotridecanoyl-2-anteisoheneicosanoyl-sn-glycero-3-phosphoglycerolHMDB
PG(34:0)HMDB
Phosphatidylglycerol(i-13:0/a-21:0)HMDB
Phosphatidylglycerol(34:0)HMDB
GPG(34:0)HMDB
GPG(I-13:0/A-21:0)HMDB
[(2S)-2,3-Dihydroxypropoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(18-methylicosanoyl)oxy]propoxy]phosphinateHMDB
PG(i-13:0/a-21:0)SMPDB
Chemical FormulaC40H79O10P
Average Molecular Weight751.036
Monoisotopic Molecular Weight750.541085742
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(18-methylicosanoyl)oxy]propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(18-methylicosanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C40H79O10P/c1-5-36(4)28-24-20-16-12-10-8-6-7-9-11-13-17-22-26-30-40(44)50-38(34-49-51(45,46)48-32-37(42)31-41)33-47-39(43)29-25-21-18-14-15-19-23-27-35(2)3/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t36?,37-,38+/m0/s1
InChI KeyJUFHIQGDHFWPCI-GGJINPDOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct ParentPhosphatidylglycerols
Alternative Parents
Substituents
  • 1,2-diacylglycerophosphoglycerol
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.97ALOGPS
logP11.51ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity204.41 m³·mol⁻¹ChemAxon
Polarizability91.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+274.73931661259
DarkChem[M-H]-259.28331661259
DeepCCS[M+H]+270.29430932474
DeepCCS[M-H]-268.04230932474
DeepCCS[M-2H]-301.28130932474
DeepCCS[M+Na]+276.20730932474
AllCCS[M+H]+282.232859911
AllCCS[M+H-H2O]+282.032859911
AllCCS[M+NH4]+282.332859911
AllCCS[M+Na]+282.432859911
AllCCS[M-H]-275.132859911
AllCCS[M+Na-2H]-281.432859911
AllCCS[M+HCOO]-288.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.10.78 minutes32390414
Predicted by Siyang on May 30, 202229.9378 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5242.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid378.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid343.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1011.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1668.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1414.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2968.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1110.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2888.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1175.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid711.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate433.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA531.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PG(i-13:0/a-21:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC4563.5Standard polar33892256
PG(i-13:0/a-21:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC4494.3Standard non polar33892256
PG(i-13:0/a-21:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC5123.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/a-21:0) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 10V, Positive-QTOFsplash10-004i-5536540900-4da5f01046f2b8c989cc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 20V, Positive-QTOFsplash10-0a6r-9865353300-6b3ace39aef4a07e43c62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 40V, Positive-QTOFsplash10-0a6r-9551031000-ba0dbfdf95b2d3118b822019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 10V, Negative-QTOFsplash10-01ot-1985411600-a24ba4a17d7b043ebeeb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 20V, Negative-QTOFsplash10-03fr-8982211000-029659e8a932b492117c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 40V, Negative-QTOFsplash10-004i-9111000000-06fff1b1141b00c26a1c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 10V, Negative-QTOFsplash10-0002-0000000900-01f8acb19a844bd6d2dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 20V, Negative-QTOFsplash10-03ft-0179320700-b49300d566f8ed70c0b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/a-21:0) 40V, Negative-QTOFsplash10-03ft-0279320700-c33ad96e257bc2aff38a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74878388
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131823309
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.