Hmdb loader

Showing metabocard for 3-Oxo-OPC8-CoA (HMDB0060377)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:57:55 UTC
Update Date2022-03-07 03:17:44 UTC
HMDB IDHMDB0060377
Secondary Accession Numbers
  • HMDB60377
Metabolite Identification
Common Name3-Oxo-OPC8-CoA
Description3-Oxo-OPC8-CoA belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3-Oxo-OPC8-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866052
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060377 (3-Oxo-OPC8-CoA)


  Mrv0541 05161317572D          

 69 72  0  0  0  0            999 V2000
  -15.0778   -4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2493   -4.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0340   -5.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8590   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6470   -4.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5734   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1445   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2879   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 69 18  1  0  0  0  0
 69 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060377 (3-Oxo-OPC8-CoA)

HMDB0060377
     RDKit          3D
3-Oxo-OPC8-CoA
131134  0  0  0  0  0  0  0  0999 V2000
   16.2170   -1.0298   -4.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1703   -1.8790   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9361   -1.1099   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228   -0.8536   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9705   -1.2734   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2362   -0.0311   -0.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7913   -0.2581    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4630   -1.2019    1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918    0.8647    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6456    1.7748    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0041    0.7824   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9849   -0.0802    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309    0.6648    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.3327    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.2516    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.7696    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400    1.3397    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    1.3812    2.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    1.8616    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.7240   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.6083   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    0.4344   -2.1565 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.7320   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6163   -1.7322   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1065   -1.9016   -4.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8100   -3.0396   -5.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8953   -0.9253   -4.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1884    0.1748   -4.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6966    0.3114   -2.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8991   -0.6186   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2980   -0.3898    1.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5393   -0.8593    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8696    0.8271    2.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0302    1.5139    2.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3189    1.5870    4.0309 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.7138    0.4077    4.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0061    1.4593    4.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8494    3.0624    4.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9982   -0.7195   -3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6700   -1.5289   -5.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590   -0.0829   -4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9257   -2.6882   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5467   -2.4238   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   -0.7538   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927   -0.2699   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026   -1.8433   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2197   -1.9414   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370    0.6418   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103    1.3657    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220    0.5506    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    2.4658    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3956    2.3412    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5948    1.3248   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6502   -0.8503   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4611   -0.5501    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    1.0270    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060377 (3-Oxo-OPC8-CoA)


  Mrv0541 05161317572D          

 69 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0060377

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1

> <INCHI_KEY>
YYCCMACTOAJGGW-OZVHGMPNSA-N

> <FORMULA>
C39H62N7O19P3S

> <MOLECULAR_WEIGHT>
1057.931

> <EXACT_MASS>
1057.303403063

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
103.16637937049126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
0.3520706656541199

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033632265301454

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139028656

> <JCHEM_PKA_STRONGEST_BASIC>
4.792622677735196

> <JCHEM_POLAR_SURFACE_AREA>
404.75000000000006

> <JCHEM_REFRACTIVITY>
247.4634000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060377 (3-Oxo-OPC8-CoA)

HMDB0060377
     RDKit          3D
3-Oxo-OPC8-CoA
131134  0  0  0  0  0  0  0  0999 V2000
   16.2170   -1.0298   -4.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1703   -1.8790   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9361   -1.1099   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228   -0.8536   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9705   -1.2734   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2362   -0.0311   -0.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7913   -0.2581    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4630   -1.2019    1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918    0.8647    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6456    1.7748    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0041    0.7824   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9849   -0.0802    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309    0.6648    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.3327    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.2516    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.7696    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400    1.3397    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    1.3812    2.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    1.8616    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.7240   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.6083   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    0.4344   -2.1565 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.7320   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.1879   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.2191   -1.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.3947   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -2.4999    0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.5724    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -0.0176    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.7898    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.5559    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.4913   -0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.5849    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6165   -1.1452   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.1861    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.4374    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -1.4909    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    0.7308    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.1300   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    1.1263   -0.9978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5369    0.2673   -2.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    2.3320   -1.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.8164    0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1915    0.7236    0.3690 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1278   -0.3890   -0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970    0.0592    1.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7211    1.4118    0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5814    0.8781    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9688    1.5167    1.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3960    1.2039   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3707    0.2476   -0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2857   -0.7347   -1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6252   -1.8954   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8206   -2.5099   -2.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6163   -1.7322   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1065   -1.9016   -4.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8100   -3.0396   -5.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8953   -0.9253   -4.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1884    0.1748   -4.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6966    0.3114   -2.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8991   -0.6186   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2980   -0.3898    1.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5393   -0.8593    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8696    0.8271    2.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0302    1.5139    2.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3189    1.5870    4.0309 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.7138    0.4077    4.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0061    1.4593    4.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8494    3.0624    4.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9982   -0.7195   -3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6700   -1.5289   -5.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590   -0.0829   -4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9257   -2.6882   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5467   -2.4238   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   -0.7538   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927   -0.2699   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026   -1.8433   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2197   -1.9414   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370    0.6418   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103    1.3657    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220    0.5506    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    2.4658    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3956    2.3412    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5948    1.3248   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6502   -0.8503   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4611   -0.5501    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    1.0270    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    1.4958    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108   -0.7285    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -1.2153    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989    1.0872    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -0.5328    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540   -0.1262    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    1.4836    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    1.3954    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    2.9588    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.1017   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -1.6551   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    0.7265   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.0848   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -3.0801    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -1.1706    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.2956    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.6645    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.8072    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    1.1917   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.4273    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.8817   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.6977    3.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.2924    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3577    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.9848    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -1.2124    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -2.1218    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    1.6497    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    0.9942    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    2.3956   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669   -0.4771    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6171   -0.2081    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1453    1.1011    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69131  1  0
M  END
Download

PDB for HMDB0060377 (3-Oxo-OPC8-CoA)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -28.145  -7.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.859 -10.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.939 -10.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.465  -9.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -29.930  -9.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -27.737  -3.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.074  -8.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.070  -4.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.403  -4.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.404  -3.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.069  -3.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -30.754  -7.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -33.145  -3.910   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -34.175  -5.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.066  -4.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.066  -6.076   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.067  -3.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.401  -4.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.402  -3.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.445 -17.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.399 -12.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.261 -23.841   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.174 -23.547   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -31.738  -4.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.736  -4.536   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -31.899  -6.068   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -33.405  -6.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.675 -18.547   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.400  -3.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.068  -4.536   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.332 -24.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.824 -20.215   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.144 -18.708   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.399  -9.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.476 -25.823   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.652 -23.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.733  -8.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.157 -20.985   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.399 -10.696   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -5.156 -27.329   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0     -15.734  -4.536   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0     -11.733  -6.846   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -6.941 -25.347   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -6.117 -22.810   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -2.800 -24.954   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -3.318 -22.516   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0     -23.736  -6.076   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -34.031  -7.795   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -14.400  -2.226   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -21.068  -6.076   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.417 -20.841   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.065  -8.386   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -13.066  -9.156   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.073 -19.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.900 -18.204   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.713 -16.378   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.422 -15.110   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.089 -16.650   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.065 -16.086   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.605 -14.546   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.985 -17.214   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.065 -13.006   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.302 -19.954   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.113 -17.564   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.525 -14.546   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0       0.393 -17.884   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      -6.755 -15.880   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      -9.065 -14.546   0.000  0.00  0.00           P+0
HETATM   69  S   UNK     0     -19.735  -3.766   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   12                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   24                                                       
CONECT   11    9   25                                                       
CONECT   12    7   26                                                       
CONECT   13   14   24                                                       
CONECT   14   13   27                                                       
CONECT   15   16   29                                                       
CONECT   16   15   42                                                       
CONECT   17   18   41                                                       
CONECT   18   17   69                                                       
CONECT   19   25   30                                                       
CONECT   20   28   61                                                       
CONECT   21   39   62                                                       
CONECT   22   43   44                                                       
CONECT   23   45   46                                                       
CONECT   24   10   13   26                                                  
CONECT   25   11   19   47                                                  
CONECT   26   12   24   27                                                  
CONECT   27   14   26   48                                                  
CONECT   28   20   33   63                                                  
CONECT   29   15   41   49                                                  
CONECT   30   19   50   69                                                  
CONECT   31   35   36   45                                                  
CONECT   32   33   38   51                                                  
CONECT   33   28   32   64                                                  
CONECT   34   37   39   52                                                  
CONECT   35   31   40   43                                                  
CONECT   36   31   44   46                                                  
CONECT   37   34   42   53                                                  
CONECT   38   32   46   63                                                  
CONECT   39    2    3   21   34                                             
CONECT   40   35                                                            
CONECT   41   17   29                                                       
CONECT   42   16   37                                                       
CONECT   43   22   35                                                       
CONECT   44   22   36                                                       
CONECT   45   23   31                                                       
CONECT   46   23   36   38                                                  
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   32                                                            
CONECT   52   34                                                            
CONECT   53   37                                                            
CONECT   54   66                                                            
CONECT   55   66                                                            
CONECT   56   66                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   20   67                                                       
CONECT   62   21   68                                                       
CONECT   63   28   38                                                       
CONECT   64   33   66                                                       
CONECT   65   67   68                                                       
CONECT   66   54   55   56   64                                             
CONECT   67   57   58   61   65                                             
CONECT   68   59   60   62   65                                             
CONECT   69   18   30                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END
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3D PDB for HMDB0060377 (3-Oxo-OPC8-CoA)

COMPND    HMDB0060377
HETATM    1  C1  UNL     1      16.217  -1.030  -4.628  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.170  -1.879  -3.932  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.936  -1.110  -3.776  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.423  -0.854  -2.608  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.971  -1.273  -1.294  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.236  -0.031  -0.509  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.791  -0.258   0.848  1.00  0.00           C  
HETATM    8  O1  UNL     1      15.463  -1.202   1.188  1.00  0.00           O  
HETATM    9  C8  UNL     1      14.392   0.865   1.736  1.00  0.00           C  
HETATM   10  C9  UNL     1      13.646   1.775   0.792  1.00  0.00           C  
HETATM   11  C10 UNL     1      13.004   0.782  -0.159  1.00  0.00           C  
HETATM   12  C11 UNL     1      11.985  -0.080   0.531  1.00  0.00           C  
HETATM   13  C12 UNL     1      10.731   0.665   0.910  1.00  0.00           C  
HETATM   14  C13 UNL     1       9.829  -0.333   1.600  1.00  0.00           C  
HETATM   15  C14 UNL     1       8.526   0.252   2.043  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.730   0.770   0.890  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.440   1.340   1.357  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.166   1.381   2.536  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.482   1.862   0.351  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.986   1.724  -1.031  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.773   2.608  -1.456  1.00  0.00           O  
HETATM   22  S1  UNL     1       5.596   0.434  -2.157  1.00  0.00           S  
HETATM   23  C19 UNL     1       4.375  -0.732  -1.634  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.973  -0.188  -1.599  1.00  0.00           C  
HETATM   25  N1  UNL     1       2.064  -1.219  -1.184  1.00  0.00           N  
HETATM   26  C21 UNL     1       1.581  -1.395  -0.027  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.708  -2.500   0.091  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.844  -0.572   1.160  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.565  -0.018   1.791  1.00  0.00           C  
HETATM   30  N2  UNL     1      -0.108   0.790   0.835  1.00  0.00           N  
HETATM   31  C24 UNL     1      -1.263   0.556   0.382  1.00  0.00           C  
HETATM   32  O5  UNL     1      -1.747   1.491  -0.564  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.124  -0.585   0.751  1.00  0.00           C  
HETATM   34  O6  UNL     1      -2.617  -1.145  -0.440  1.00  0.00           O  
HETATM   35  C26 UNL     1      -3.258  -0.186   1.626  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.787   0.437   2.931  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.957  -1.491   2.045  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.217   0.731   0.933  1.00  0.00           C  
HETATM   39  O7  UNL     1      -4.752   0.130  -0.193  1.00  0.00           O  
HETATM   40  P1  UNL     1      -5.845   1.126  -0.998  1.00  0.00           P  
HETATM   41  O8  UNL     1      -6.537   0.267  -2.048  1.00  0.00           O  
HETATM   42  O9  UNL     1      -4.964   2.332  -1.794  1.00  0.00           O  
HETATM   43  O10 UNL     1      -6.959   1.816   0.071  1.00  0.00           O  
HETATM   44  P2  UNL     1      -8.191   0.724   0.369  1.00  0.00           P  
HETATM   45  O11 UNL     1      -8.128  -0.389  -0.658  1.00  0.00           O  
HETATM   46  O12 UNL     1      -7.997   0.059   1.912  1.00  0.00           O  
HETATM   47  O13 UNL     1      -9.721   1.412   0.252  1.00  0.00           O  
HETATM   48  C30 UNL     1     -10.581   0.878   1.232  1.00  0.00           C  
HETATM   49  C31 UNL     1     -11.969   1.517   1.095  1.00  0.00           C  
HETATM   50  O14 UNL     1     -12.396   1.204  -0.184  1.00  0.00           O  
HETATM   51  C32 UNL     1     -13.371   0.248  -0.129  1.00  0.00           C  
HETATM   52  N3  UNL     1     -13.286  -0.735  -1.184  1.00  0.00           N  
HETATM   53  C33 UNL     1     -12.625  -1.895  -1.206  1.00  0.00           C  
HETATM   54  N4  UNL     1     -12.821  -2.510  -2.403  1.00  0.00           N  
HETATM   55  C34 UNL     1     -13.616  -1.732  -3.155  1.00  0.00           C  
HETATM   56  C35 UNL     1     -14.107  -1.902  -4.435  1.00  0.00           C  
HETATM   57  N5  UNL     1     -13.810  -3.040  -5.217  1.00  0.00           N  
HETATM   58  N6  UNL     1     -14.895  -0.925  -4.925  1.00  0.00           N  
HETATM   59  C36 UNL     1     -15.188   0.175  -4.179  1.00  0.00           C  
HETATM   60  N7  UNL     1     -14.697   0.311  -2.937  1.00  0.00           N  
HETATM   61  C37 UNL     1     -13.899  -0.619  -2.372  1.00  0.00           C  
HETATM   62  C38 UNL     1     -13.298  -0.390   1.243  1.00  0.00           C  
HETATM   63  O15 UNL     1     -14.539  -0.859   1.660  1.00  0.00           O  
HETATM   64  C39 UNL     1     -12.870   0.827   2.061  1.00  0.00           C  
HETATM   65  O16 UNL     1     -14.030   1.514   2.382  1.00  0.00           O  
HETATM   66  P3  UNL     1     -14.319   1.587   4.031  1.00  0.00           P  
HETATM   67  O17 UNL     1     -13.714   0.408   4.767  1.00  0.00           O  
HETATM   68  O18 UNL     1     -16.006   1.459   4.251  1.00  0.00           O  
HETATM   69  O19 UNL     1     -13.849   3.062   4.716  1.00  0.00           O  
HETATM   70  H1  UNL     1      16.998  -0.720  -3.895  1.00  0.00           H  
HETATM   71  H2  UNL     1      16.670  -1.529  -5.503  1.00  0.00           H  
HETATM   72  H3  UNL     1      15.759  -0.083  -4.990  1.00  0.00           H  
HETATM   73  H4  UNL     1      14.926  -2.688  -4.700  1.00  0.00           H  
HETATM   74  H5  UNL     1      15.547  -2.424  -3.079  1.00  0.00           H  
HETATM   75  H6  UNL     1      13.455  -0.754  -4.704  1.00  0.00           H  
HETATM   76  H7  UNL     1      12.493  -0.270  -2.597  1.00  0.00           H  
HETATM   77  H8  UNL     1      14.903  -1.843  -1.333  1.00  0.00           H  
HETATM   78  H9  UNL     1      13.220  -1.941  -0.831  1.00  0.00           H  
HETATM   79  H10 UNL     1      14.937   0.642  -1.067  1.00  0.00           H  
HETATM   80  H11 UNL     1      15.310   1.366   2.124  1.00  0.00           H  
HETATM   81  H12 UNL     1      13.722   0.551   2.558  1.00  0.00           H  
HETATM   82  H13 UNL     1      12.960   2.466   1.252  1.00  0.00           H  
HETATM   83  H14 UNL     1      14.396   2.341   0.209  1.00  0.00           H  
HETATM   84  H15 UNL     1      12.595   1.325  -1.020  1.00  0.00           H  
HETATM   85  H16 UNL     1      11.650  -0.850  -0.195  1.00  0.00           H  
HETATM   86  H17 UNL     1      12.461  -0.550   1.408  1.00  0.00           H  
HETATM   87  H18 UNL     1      10.196   1.027   0.008  1.00  0.00           H  
HETATM   88  H19 UNL     1      10.892   1.496   1.585  1.00  0.00           H  
HETATM   89  H20 UNL     1      10.411  -0.729   2.480  1.00  0.00           H  
HETATM   90  H21 UNL     1       9.679  -1.215   0.943  1.00  0.00           H  
HETATM   91  H22 UNL     1       8.699   1.087   2.755  1.00  0.00           H  
HETATM   92  H23 UNL     1       7.995  -0.533   2.616  1.00  0.00           H  
HETATM   93  H24 UNL     1       7.454  -0.126   0.261  1.00  0.00           H  
HETATM   94  H25 UNL     1       8.258   1.484   0.260  1.00  0.00           H  
HETATM   95  H26 UNL     1       4.512   1.395   0.548  1.00  0.00           H  
HETATM   96  H27 UNL     1       5.391   2.959   0.549  1.00  0.00           H  
HETATM   97  H28 UNL     1       4.645  -1.102  -0.608  1.00  0.00           H  
HETATM   98  H29 UNL     1       4.335  -1.655  -2.261  1.00  0.00           H  
HETATM   99  H30 UNL     1       2.937   0.727  -0.990  1.00  0.00           H  
HETATM  100  H31 UNL     1       2.723   0.085  -2.668  1.00  0.00           H  
HETATM  101  H32 UNL     1       0.713  -3.080   0.922  1.00  0.00           H  
HETATM  102  H33 UNL     1       2.343  -1.171   1.978  1.00  0.00           H  
HETATM  103  H34 UNL     1       2.454   0.296   0.909  1.00  0.00           H  
HETATM  104  H35 UNL     1       0.918   0.665   2.629  1.00  0.00           H  
HETATM  105  H36 UNL     1      -0.030  -0.807   2.257  1.00  0.00           H  
HETATM  106  H37 UNL     1      -1.940   1.192  -1.514  1.00  0.00           H  
HETATM  107  H38 UNL     1      -1.544  -1.427   1.213  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.021  -0.882  -1.205  1.00  0.00           H  
HETATM  109  H40 UNL     1      -3.698   0.698   3.508  1.00  0.00           H  
HETATM  110  H41 UNL     1      -2.167  -0.292   3.486  1.00  0.00           H  
HETATM  111  H42 UNL     1      -2.244   1.358   2.685  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.313  -1.985   2.798  1.00  0.00           H  
HETATM  113  H44 UNL     1      -4.896  -1.212   2.524  1.00  0.00           H  
HETATM  114  H45 UNL     1      -4.173  -2.122   1.159  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.689   1.650   0.636  1.00  0.00           H  
HETATM  116  H47 UNL     1      -5.075   0.994   1.606  1.00  0.00           H  
HETATM  117  H48 UNL     1      -5.189   2.396  -2.754  1.00  0.00           H  
HETATM  118  H49 UNL     1      -7.167  -0.477   1.984  1.00  0.00           H  
HETATM  119  H50 UNL     1     -10.617  -0.208   1.116  1.00  0.00           H  
HETATM  120  H51 UNL     1     -10.145   1.101   2.228  1.00  0.00           H  
HETATM  121  H52 UNL     1     -11.827   2.587   1.287  1.00  0.00           H  
HETATM  122  H53 UNL     1     -14.361   0.789  -0.160  1.00  0.00           H  
HETATM  123  H54 UNL     1     -12.036  -2.248  -0.372  1.00  0.00           H  
HETATM  124  H55 UNL     1     -14.564  -3.753  -5.347  1.00  0.00           H  
HETATM  125  H56 UNL     1     -12.900  -3.231  -5.678  1.00  0.00           H  
HETATM  126  H57 UNL     1     -15.825   0.961  -4.580  1.00  0.00           H  
HETATM  127  H58 UNL     1     -12.504  -1.163   1.305  1.00  0.00           H  
HETATM  128  H59 UNL     1     -14.376  -1.502   2.396  1.00  0.00           H  
HETATM  129  H60 UNL     1     -12.393   0.517   3.011  1.00  0.00           H  
HETATM  130  H61 UNL     1     -16.418   2.324   4.497  1.00  0.00           H  
HETATM  131  H62 UNL     1     -13.984   3.753   4.012  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    4   75
CONECT    4    5   76
CONECT    5    6   77   78
CONECT    6    7   11   79
CONECT    7    8    8    9
CONECT    9   10   80   81
CONECT   10   11   82   83
CONECT   11   12   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   18   19
CONECT   19   20   95   96
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   97   98
CONECT   24   25   99  100
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  106
CONECT   33   34   35  107
CONECT   34  108
CONECT   35   36   37   38
CONECT   36  109  110  111
CONECT   37  112  113  114
CONECT   38   39  115  116
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  117
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  118
CONECT   47   48
CONECT   48   49  119  120
CONECT   49   50   64  121
CONECT   50   51
CONECT   51   52   62  122
CONECT   52   53   61
CONECT   53   54   54  123
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  124  125
CONECT   58   59   59
CONECT   59   60  126
CONECT   60   61   61
CONECT   62   63   64  127
CONECT   63  128
CONECT   64   65  129
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  130
CONECT   69  131
END
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SMILES for HMDB0060377 (3-Oxo-OPC8-CoA)

CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O
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INCHI for HMDB0060377 (3-Oxo-OPC8-CoA)

InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC39H62N7O19P3S
Average Molecular Weight1057.931
Monoisotopic Molecular Weight1057.303403063
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O
InChI Identifier
InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1
InChI KeyYYCCMACTOAJGGW-OZVHGMPNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Cyclic ketone
  • Carbothioic s-ester
  • Secondary alcohol
  • Ketone
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
Water Solubility4.07 g/LALOGPS
logP1.93ALOGPS
logP0.35ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area404.75 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity247.46 m³·mol⁻¹ChemAxon
Polarizability103.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-314.60430932474
DeepCCS[M+Na]+289.19630932474
AllCCS[M+H]+290.332859911
AllCCS[M+H-H2O]+290.932859911
AllCCS[M+NH4]+289.632859911
AllCCS[M+Na]+289.432859911
AllCCS[M-H]-292.532859911
AllCCS[M+Na-2H]-298.432859911
AllCCS[M+HCOO]-304.732859911

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, 2022.3.97 minutes32390414
Predicted by Siyang on May 30, 202213.0196 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2108.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid150.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid160.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid483.5 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 Acid515.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)909.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid896.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid556.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid836.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid311.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate433.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water153.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 10V, Positive-QTOFsplash10-000i-5905510200-67a14bdaaa9fcc8e02fc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 20V, Positive-QTOFsplash10-000i-2925220000-cc6eddda3546f32fc8d52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 40V, Positive-QTOFsplash10-000i-2902200000-547587416f394ff239ae2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 10V, Negative-QTOFsplash10-053i-9651321400-441229c45223bac796252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 20V, Negative-QTOFsplash10-001r-5920210100-8e7be403223f9892ae472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 40V, Negative-QTOFsplash10-057i-5900100000-0a4eea59ca2291cca2ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 10V, Positive-QTOFsplash10-052f-9100000002-1b708456cd7094645a912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 20V, Positive-QTOFsplash10-0006-9100000003-7190707da75e65eaecc42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 40V, Positive-QTOFsplash10-0udi-0000190000-add450febea5b29dcd892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 10V, Negative-QTOFsplash10-0a4i-9000000000-b149cc4430c4dbfd4e702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 20V, Negative-QTOFsplash10-052r-9000100102-5ff3deddfbf63f52822a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-OPC8-CoA 40V, Negative-QTOFsplash10-00tu-9103200500-15782171f7f367fa37f02021-10-12Wishart 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 IDNot Available
KEGG Compound IDC16330
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71448911
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Reactions
OPC6-CoA + Acetyl-CoA → Coenzyme A + 3-Oxo-OPC8-CoAdetails