Structure Database (LMSD)

Common Name
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid
Systematic Name
(Z,7R,8S)-7,8-dihydroxyoctadec-9-enoic acid
Synonyms
  • AC1NQXX5
  • C07355
  • (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate
  • (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid
  • (Z,7R,8S)-7,8-dihydroxyoctadec-9-enoic acid
LM ID
LMFA01050451
Formula
C18H34O4
Exact Mass
Calculate m/z
314.24571
Sum Composition
FA 18:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
WBZXABQRBWTVNN-JINBKUQRSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10-/t16-,17+/m0/s1
SMILES (Click to copy)
O[C@@H]([C@H](/C=C\CCCCCCCC)O)CCCCCC(=O)O

References

Other Databases

KEGG ID
C07355
CHEBI ID
448
PubChem CID
5281030

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 349.84
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.62
Molar Refractivity 90.89

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Created at
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Updated at
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