Structure Database (LMSD)

Common Name
7S,8S-DiHOTrE
Systematic Name
7S,8S-dihydroxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms
  • (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid
LM ID
LMFA02000226
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
VWKNCZXDXPBMJN-PODPQGHUSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17-/m0/s1
SMILES (Click to copy)
OC(=O)CCCCC[C@H](O)[C@@H](O)/C=C\C/C=C\C/C=C\CC

Other Databases

KEGG ID
C07357
CHEBI ID
165762
PubChem CID
16061036

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.17
Molar Refractivity 90.70

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Created at
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Updated at
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