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Showing metabocard for (S)-Hydroxyoctanoyl-CoA (HMDB0003940)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:48:28 UTC
Update Date2021-09-14 15:37:24 UTC
HMDB IDHMDB0003940
Secondary Accession Numbers
  • HMDB03940
Metabolite Identification
Common Name(S)-Hydroxyoctanoyl-CoA
DescriptionCoenzyme A is notable for its role in the synthesis and oxidation of fatty acids. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. It assists in transferring fatty acids from the cytoplasm to mitochondria. Specifically (S)-Hydroxyoctanoyl-CoA is involved in fatty acid metabolism. It is the product of a reaction between 3-Oxooctanoyl-CoA and two enzymes; 3-hydroxyacyl-CoA Dehydrogenase and long-chain- 3-hydroxyacyl-CoA dehydrogenase.
Structure
Data?1582752291
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)


  Mrv1652303062020172D          

 60 62  0  0  1  0            999 V2000
   26.6231   -6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6231   -7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -6.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -7.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -5.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9496   -6.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -7.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1344   -9.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8852   -9.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4992   -8.9630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5099   -8.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5527   -8.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1272  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8409  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   -7.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630  -10.3845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   -9.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8669  -10.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3716  -11.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -7.5463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4407   -8.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0014   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -7.5742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5646   -8.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1251   -8.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104   -8.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -7.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392   -8.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680   -8.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848   -7.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -7.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1305   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8475   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6520   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6447   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   -8.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9875   -7.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -7.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -8.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -8.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -7.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2177   -8.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -7.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -8.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -6.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -6.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 50  2  0  0  0  0
 49 50  1  0  0  0  0
 52 59  1  6  0  0  0
 52 60  1  1  0  0  0
M  END
Download

3D MOL for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

Download
3D SDF for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

  Mrv1652303062020172D          

 60 62  0  0  1  0            999 V2000
   26.6231   -6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6231   -7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -6.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -7.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -5.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9496   -6.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -7.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1344   -9.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8852   -9.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4992   -8.9630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5099   -8.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5527   -8.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1272  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8409  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   -7.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630  -10.3845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   -9.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8669  -10.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3716  -11.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -7.5463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4407   -8.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0014   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5167   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5646   -8.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1251   -8.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104   -8.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -7.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392   -8.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680   -8.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848   -7.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -7.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1305   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8475   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6520   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6447   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   -8.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9875   -7.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -7.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -8.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -8.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -7.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2177   -8.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -7.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3498   -6.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -6.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 28 26  1  0  0  0  0
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 35 48  2  0  0  0  0
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 51 50  1  0  0  0  0
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 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 50  2  0  0  0  0
 49 50  1  0  0  0  0
 52 59  1  6  0  0  0
 52 60  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003940

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CCCCC)CC(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22?,23-,24-,28+/m0/s1

> <INCHI_KEY>
ATVGTMKWKDUCMS-FZQVHTIWSA-N

> <FORMULA>
C29H50N7O18P3S

> <MOLECULAR_WEIGHT>
909.73

> <EXACT_MASS>
909.214588057

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
84.73163454487027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-4.189051008147961

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
201.35540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)
https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@%5D(O)(CCCCC)CC(=O)...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:107})
108110  0  0  0  0  0  0  0  0999 V2000
   15.3363   -1.1817    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685   -2.1112    0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4386   -3.0211    1.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5152   -2.7321    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3659   -2.9075    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7126   -3.5284    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5633   -3.7037    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9100   -4.3246    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8533   -0.8408    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3353    1.7626   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2575    2.3643   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2298   -5.5143   -1.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4314   -6.8145   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310   -7.5311   -0.7392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6417   -6.9655    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8512   -7.7248    1.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2529   -3.8717    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499   -3.7040   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1507    0.9957   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9985    1.7678    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63107  1  0  0  0  0
 63108  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)
HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0      49.696 -11.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.696 -13.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.454 -10.568   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      53.213 -11.583   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      53.213 -13.613   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      51.454 -14.628   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      47.766 -10.956   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      46.573 -12.598   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      47.766 -14.240   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      51.454  -8.799   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      46.918 -18.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.586 -18.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.865 -16.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      45.752 -15.543   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      47.698 -16.659   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      46.904 -20.011   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      44.503 -20.011   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      43.850 -14.895   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.658 -14.895   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      42.491 -19.384   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      42.491 -17.738   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      40.818 -19.959   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.760 -21.240   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      39.933 -14.086   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      39.933 -12.440   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      38.156 -14.948   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.203 -15.942   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      36.431 -14.139   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      36.431 -12.492   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.654 -15.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      35.700 -15.994   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.971 -14.173   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.299 -14.951   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      22.638 -14.189   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      23.967 -14.967   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.305 -14.205   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.634 -14.984   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      27.972 -14.222   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      29.301 -15.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.639 -14.238   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.977 -15.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.315 -14.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.084 -16.051   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.937 -16.103   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.291 -16.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.710 -13.076   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      29.596 -13.076   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      23.957 -16.507   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      18.632 -14.934   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      17.478 -14.259   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.140 -15.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.811 -14.244   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.473 -15.006   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.144 -14.229   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.806 -14.991   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.477 -14.214   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.139 -14.976   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      17.485 -12.922   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.720 -13.059   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      15.808 -13.059   0.000  0.00  0.00           H+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   50                                                       
CONECT   50   51   58   49                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59   60                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   50                                                            
CONECT   59   52                                                            
CONECT   60   52                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

Download
3D PDB for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)
COMPND    https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@%5D(O)(CCCCC)CC(=O)... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  H   UNL     1      15.336  -1.182   0.985  1.00  0.00           H  
HETATM    2  C   UNL     1      15.168  -2.111   0.441  1.00  0.00           C  
HETATM    3  O   UNL     1      14.439  -3.021   1.266  1.00  0.00           O  
HETATM    4  C   UNL     1      16.515  -2.732   0.064  1.00  0.00           C  
HETATM    5  C   UNL     1      17.366  -2.908   1.324  1.00  0.00           C  
HETATM    6  C   UNL     1      18.713  -3.528   0.947  1.00  0.00           C  
HETATM    7  C   UNL     1      19.563  -3.704   2.207  1.00  0.00           C  
HETATM    8  C   UNL     1      20.910  -4.325   1.831  1.00  0.00           C  
HETATM    9  C   UNL     1      14.368  -1.821  -0.830  1.00  0.00           C  
HETATM   10  C   UNL     1      13.096  -1.098  -0.468  1.00  0.00           C  
HETATM   11  O   UNL     1      12.853  -0.841   0.693  1.00  0.00           O  
HETATM   12  S   UNL     1      11.992  -0.641  -1.695  1.00  0.00           S  
HETATM   13  C   UNL     1      10.716   0.155  -0.688  1.00  0.00           C  
HETATM   14  C   UNL     1       9.591   0.659  -1.595  1.00  0.00           C  
HETATM   15  N   UNL     1       8.558   1.303  -0.781  1.00  0.00           N  
HETATM   16  C   UNL     1       7.464   1.826  -1.370  1.00  0.00           C  
HETATM   17  O   UNL     1       7.335   1.763  -2.574  1.00  0.00           O  
HETATM   18  C   UNL     1       6.401   2.488  -0.532  1.00  0.00           C  
HETATM   19  C   UNL     1       5.277   2.992  -1.439  1.00  0.00           C  
HETATM   20  N   UNL     1       4.244   3.636  -0.625  1.00  0.00           N  
HETATM   21  C   UNL     1       3.150   4.159  -1.213  1.00  0.00           C  
HETATM   22  O   UNL     1       3.064   4.179  -2.423  1.00  0.00           O  
HETATM   23  C   UNL     1       2.034   4.718  -0.369  1.00  0.00           C  
HETATM   24  H   UNL     1       1.752   5.701  -0.744  1.00  0.00           H  
HETATM   25  O   UNL     1       2.474   4.833   0.986  1.00  0.00           O  
HETATM   26  C   UNL     1       0.826   3.781  -0.435  1.00  0.00           C  
HETATM   27  C   UNL     1       0.264   3.773  -1.858  1.00  0.00           C  
HETATM   28  C   UNL     1       1.258   2.364  -0.049  1.00  0.00           C  
HETATM   29  C   UNL     1      -0.251   4.268   0.536  1.00  0.00           C  
HETATM   30  O   UNL     1      -1.379   3.393   0.474  1.00  0.00           O  
HETATM   31  P   UNL     1      -2.703   3.604   1.366  1.00  0.00           P  
HETATM   32  O   UNL     1      -2.336   3.422   2.923  1.00  0.00           O  
HETATM   33  O   UNL     1      -3.237   4.966   1.141  1.00  0.00           O  
HETATM   34  O   UNL     1      -3.813   2.516   0.946  1.00  0.00           O  
HETATM   35  P   UNL     1      -5.410   2.423   1.122  1.00  0.00           P  
HETATM   36  O   UNL     1      -5.761   2.056   2.650  1.00  0.00           O  
HETATM   37  O   UNL     1      -6.022   3.724   0.774  1.00  0.00           O  
HETATM   38  O   UNL     1      -5.992   1.279   0.149  1.00  0.00           O  
HETATM   39  C   UNL     1      -7.389   1.023  -0.003  1.00  0.00           C  
HETATM   40  C   UNL     1      -7.593  -0.122  -0.997  1.00  0.00           C  
HETATM   41  H   UNL     1      -7.086   0.093  -1.938  1.00  0.00           H  
HETATM   42  O   UNL     1      -7.123  -1.368  -0.440  1.00  0.00           O  
HETATM   43  C   UNL     1      -7.781  -2.424  -1.159  1.00  0.00           C  
HETATM   44  H   UNL     1      -7.160  -2.747  -1.995  1.00  0.00           H  
HETATM   45  C   UNL     1      -9.114  -1.858  -1.686  1.00  0.00           C  
HETATM   46  O   UNL     1     -10.218  -2.552  -1.100  1.00  0.00           O  
HETATM   47  C   UNL     1      -9.103  -0.375  -1.236  1.00  0.00           C  
HETATM   48  H   UNL     1      -9.490   0.273  -2.023  1.00  0.00           H  
HETATM   49  O   UNL     1      -9.844  -0.203  -0.026  1.00  0.00           O  
HETATM   50  P   UNL     1     -11.110   0.785   0.094  1.00  0.00           P  
HETATM   51  O   UNL     1     -12.300   0.250  -0.849  1.00  0.00           O  
HETATM   52  O   UNL     1     -11.614   0.828   1.622  1.00  0.00           O  
HETATM   53  O   UNL     1     -10.715   2.146  -0.334  1.00  0.00           O  
HETATM   54  N   UNL     1      -8.036  -3.555  -0.263  1.00  0.00           N  
HETATM   55  C   UNL     1      -8.139  -3.500   1.095  1.00  0.00           C  
HETATM   56  N   UNL     1      -8.369  -4.689   1.572  1.00  0.00           N  
HETATM   57  C   UNL     1      -8.427  -5.579   0.553  1.00  0.00           C  
HETATM   58  C   UNL     1      -8.219  -4.862  -0.637  1.00  0.00           C  
HETATM   59  N   UNL     1      -8.230  -5.514  -1.795  1.00  0.00           N  
HETATM   60  C   UNL     1      -8.431  -6.814  -1.831  1.00  0.00           C  
HETATM   61  N   UNL     1      -8.631  -7.531  -0.739  1.00  0.00           N  
HETATM   62  C   UNL     1      -8.642  -6.965   0.463  1.00  0.00           C  
HETATM   63  N   UNL     1      -8.851  -7.725   1.601  1.00  0.00           N  
HETATM   64  H   UNL     1      14.253  -3.872   0.846  1.00  0.00           H  
HETATM   65  H   UNL     1      16.350  -3.704  -0.401  1.00  0.00           H  
HETATM   66  H   UNL     1      17.034  -2.078  -0.636  1.00  0.00           H  
HETATM   67  H   UNL     1      17.531  -1.936   1.789  1.00  0.00           H  
HETATM   68  H   UNL     1      16.847  -3.562   2.025  1.00  0.00           H  
HETATM   69  H   UNL     1      18.547  -4.500   0.482  1.00  0.00           H  
HETATM   70  H   UNL     1      19.231  -2.874   0.247  1.00  0.00           H  
HETATM   71  H   UNL     1      19.729  -2.732   2.672  1.00  0.00           H  
HETATM   72  H   UNL     1      19.045  -4.358   2.908  1.00  0.00           H  
HETATM   73  H   UNL     1      21.516  -4.450   2.728  1.00  0.00           H  
HETATM   74  H   UNL     1      20.745  -5.296   1.365  1.00  0.00           H  
HETATM   75  H   UNL     1      21.429  -3.670   1.130  1.00  0.00           H  
HETATM   76  H   UNL     1      14.961  -1.198  -1.499  1.00  0.00           H  
HETATM   77  H   UNL     1      14.123  -2.759  -1.328  1.00  0.00           H  
HETATM   78  H   UNL     1      10.313  -0.565   0.024  1.00  0.00           H  
HETATM   79  H   UNL     1      11.151   0.996  -0.148  1.00  0.00           H  
HETATM   80  H   UNL     1       9.994   1.379  -2.307  1.00  0.00           H  
HETATM   81  H   UNL     1       9.156  -0.182  -2.136  1.00  0.00           H  
HETATM   82  H   UNL     1       8.661   1.353   0.182  1.00  0.00           H  
HETATM   83  H   UNL     1       5.998   1.768   0.180  1.00  0.00           H  
HETATM   84  H   UNL     1       6.836   3.329   0.009  1.00  0.00           H  
HETATM   85  H   UNL     1       5.680   3.712  -2.151  1.00  0.00           H  
HETATM   86  H   UNL     1       4.842   2.151  -1.980  1.00  0.00           H  
HETATM   87  H   UNL     1       4.347   3.687   0.339  1.00  0.00           H  
HETATM   88  H   UNL     1       2.741   3.994   1.385  1.00  0.00           H  
HETATM   89  H   UNL     1       1.004   3.353  -2.539  1.00  0.00           H  
HETATM   90  H   UNL     1      -0.642   3.167  -1.888  1.00  0.00           H  
HETATM   91  H   UNL     1       0.029   4.793  -2.161  1.00  0.00           H  
HETATM   92  H   UNL     1       1.658   2.370   0.964  1.00  0.00           H  
HETATM   93  H   UNL     1       0.397   1.697  -0.097  1.00  0.00           H  
HETATM   94  H   UNL     1       2.025   2.017  -0.741  1.00  0.00           H  
HETATM   95  H   UNL     1       0.149   4.273   1.550  1.00  0.00           H  
HETATM   96  H   UNL     1      -0.559   5.277   0.262  1.00  0.00           H  
HETATM   97  H   UNL     1      -1.979   2.551   3.144  1.00  0.00           H  
HETATM   98  H   UNL     1      -5.391   1.214   2.947  1.00  0.00           H  
HETATM   99  H   UNL     1      -7.815   0.747   0.962  1.00  0.00           H  
HETATM  100  H   UNL     1      -7.884   1.920  -0.376  1.00  0.00           H  
HETATM  101  H   UNL     1      -9.155  -1.927  -2.773  1.00  0.00           H  
HETATM  102  H   UNL     1     -10.241  -3.497  -1.304  1.00  0.00           H  
HETATM  103  H   UNL     1     -12.609  -0.639  -0.626  1.00  0.00           H  
HETATM  104  H   UNL     1     -12.376   1.405   1.769  1.00  0.00           H  
HETATM  105  H   UNL     1      -8.044  -2.602   1.688  1.00  0.00           H  
HETATM  106  H   UNL     1      -8.434  -7.314  -2.788  1.00  0.00           H  
HETATM  107  H   UNL     1      -8.992  -8.681   1.526  1.00  0.00           H  
HETATM  108  H   UNL     1      -8.857  -7.300   2.473  1.00  0.00           H  
CONECT    1    2                                                      
CONECT    2    1    3    4    9                                       
CONECT    3    2   64                                                 
CONECT    4    2    5   65   66                                       
CONECT    5    4    6   67   68                                       
CONECT    6    5    7   69   70                                       
CONECT    7    6    8   71   72                                       
CONECT    8    7   73   74   75                                       
CONECT    9    2   10   76   77                                       
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   13                                                 
CONECT   13   12   14   78   79                                       
CONECT   14   13   15   80   81                                       
CONECT   15   14   16   82                                            
CONECT   16   15   17   17   18                                       
CONECT   17   16   16                                                 
CONECT   18   16   19   83   84                                       
CONECT   19   18   20   85   86                                       
CONECT   20   19   21   87                                            
CONECT   21   20   22   22   23                                       
CONECT   22   21   21                                                 
CONECT   23   21   24   25   26                                       
CONECT   24   23                                                      
CONECT   25   23   88                                                 
CONECT   26   23   27   28   29                                       
CONECT   27   26   89   90   91                                       
CONECT   28   26   92   93   94                                       
CONECT   29   26   30   95   96                                       
CONECT   30   29   31                                                 
CONECT   31   30   32   33   33                                       
CONECT   31   34                                                      
CONECT   32   31   97                                                 
CONECT   33   31   31                                                 
CONECT   34   31   35                                                 
CONECT   35   34   36   37   37                                       
CONECT   35   38                                                      
CONECT   36   35   98                                                 
CONECT   37   35   35                                                 
CONECT   38   35   39                                                 
CONECT   39   38   40   99  100                                       
CONECT   40   39   41   42   47                                       
CONECT   41   40                                                      
CONECT   42   40   43                                                 
CONECT   43   42   44   45   54                                       
CONECT   44   43                                                      
CONECT   45   43   46   47  101                                       
CONECT   46   45  102                                                 
CONECT   47   45   48   40   49                                       
CONECT   48   47                                                      
CONECT   49   47   50                                                 
CONECT   50   49   51   52   53                                       
CONECT   50   53                                                      
CONECT   51   50  103                                                 
CONECT   52   50  104                                                 
CONECT   53   50   50                                                 
CONECT   54   43   55   58                                            
CONECT   55   54   56   56  105                                       
CONECT   56   55   55   57                                            
CONECT   57   56   58   58   62                                       
CONECT   58   57   57   54   59                                       
CONECT   59   58   60   60                                            
CONECT   60   59   59   61  106                                       
CONECT   61   60   62   62                                            
CONECT   62   61   61   57   63                                       
CONECT   63   62  107  108                                            
CONECT   64    3                                                      
CONECT   65    4                                                      
CONECT   66    4                                                      
CONECT   67    5                                                      
CONECT   68    5                                                      
CONECT   69    6                                                      
CONECT   70    6                                                      
CONECT   71    7                                                      
CONECT   72    7                                                      
CONECT   73    8                                                      
CONECT   74    8                                                      
CONECT   75    8                                                      
CONECT   76    9                                                      
CONECT   77    9                                                      
CONECT   78   13                                                      
CONECT   79   13                                                      
CONECT   80   14                                                      
CONECT   81   14                                                      
CONECT   82   15                                                      
CONECT   83   18                                                      
CONECT   84   18                                                      
CONECT   85   19                                                      
CONECT   86   19                                                      
CONECT   87   20                                                      
CONECT   88   25                                                      
CONECT   89   27                                                      
CONECT   90   27                                                      
CONECT   91   27                                                      
CONECT   92   28                                                      
CONECT   93   28                                                      
CONECT   94   28                                                      
CONECT   95   29                                                      
CONECT   96   29                                                      
CONECT   97   32                                                      
CONECT   98   36                                                      
CONECT   99   39                                                      
CONECT  100   39                                                      
CONECT  101   45                                                      
CONECT  102   46                                                      
CONECT  103   51                                                      
CONECT  104   52                                                      
CONECT  105   55                                                      
CONECT  106   60                                                      
CONECT  107   63                                                      
CONECT  108   63                                                      
MASTER        0    0    0    0    0    0    0    0  108    0  108    0
END

Download
SMILES for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)
[H][C@](O)(CCCCC)CC(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Download
INCHI for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22?,23-,24-,28+/m0/s1
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Synonyms
ValueSource
(S)-3-Hydroxyoctanoyl-CoAHMDB
(S)-3-Hydroxyoctanoyl-coenzyme AHMDB
Chemical FormulaC29H50N7O18P3S
Average Molecular Weight909.73
Monoisotopic Molecular Weight909.214588057
IUPAC Name{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry Number79171-48-5
SMILES
[H][C@](O)(CCCCC)CC(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22?,23-,24-,28+/m0/s1
InChI KeyATVGTMKWKDUCMS-FZQVHTIWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct Parent3-hydroxyacyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Monoalkyl phosphate
    • 

  • Aminopyrimidine
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Monosaccharide
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Tetrahydrofuran
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.119Not Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.44 g/LALOGPS
logP-0.03ALOGPS
logP-4.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity201.36 m³·mol⁻¹ChemAxon
Polarizability84.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
Retention Indices
Underivatized
Not Available
Derivatized
Not Available
Spectra
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-000i-0891000220-f55700e449c5c748db212016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-1980100000-f8305f14733ea8d55aea2016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-000i-2950000000-b772432449eb84aba0812016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-05qc-3910031322-a57359169719364b01f72016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-001i-2910110010-25e61f1cecb85a279fef2016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-056r-7900100000-43d6823985b53794e0762016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-01ox-0100000296-c913e12c204d6a7699502021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-01p9-3500000290-dcec253505bdee0680b42021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-0udi-0111900000-12062a5dd2e49f34f0862021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0a4i-0000000029-71ca8cf8e503016684ec2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-05vo-9400202683-389c18e28db6571902dd2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-056u-4302601921-88fa06ff44f41b0428892021-09-08View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
    • 

  • Membrane
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 IDFDB023259  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05266  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477508  
PDB IDNot Available
ChEBI ID28632  
Food Biomarker OntologyNot Available
VMH ID3HOCOA  
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available
Enzymes
  Enzyme Details
1. 3-hydroxyacyl-CoA dehydrogenase type-2
General function:
Involved in oxidoreductase activity
Specific function:
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).

Gene Name:
HSD17B10
Uniprot ID:
Q99714  
Molecular weight:
25983.695
  Enzyme Details
2. Peroxisomal bifunctional enzyme
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
EHHADH
Uniprot ID:
Q08426  
Molecular weight:
69153.26
Reactions
(S)-Hydroxyoctanoyl-CoA + NAD → 3-Oxooctanoyl-CoA + NADH + Hydrogen Iondetails
(S)-Hydroxyoctanoyl-CoA → (2E)-Octenoyl-CoA + Waterdetails
  Enzyme Details
3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.

Gene Name:
HADH
Uniprot ID:
Q16836  
Molecular weight:
36035.11
Reactions
(S)-Hydroxyoctanoyl-CoA + NAD → 3-Oxooctanoyl-CoA + NADH + Hydrogen Iondetails
  Enzyme Details
4. Enoyl-CoA hydratase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.

Gene Name:
ECHS1
Uniprot ID:
P30084  
Molecular weight:
31387.085
Reactions
(S)-Hydroxyoctanoyl-CoA → (2E)-Octenoyl-CoA + Waterdetails
  Enzyme Details
5. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.

Gene Name:
HADHA
Uniprot ID:
P40939  
Molecular weight:
82998.97
Reactions
(S)-Hydroxyoctanoyl-CoA + NAD → 3-Oxooctanoyl-CoA + NADH + Hydrogen Iondetails
(S)-Hydroxyoctanoyl-CoA → (2E)-Octenoyl-CoA + Waterdetails
  Enzyme Details
6. Peroxisomal multifunctional enzyme type 2
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.

Gene Name:
HSD17B4
Uniprot ID:
P51659  
Molecular weight:
79685.715