Structure Database (LMSD)

Common Name
12,13-Dihydroxyoleic acid
Systematic Name
12S,13S-dihydroxy-9Z-Octadecenoic acid
Synonyms
  • 9-Octadecenoic acid, 12,13-dihydroxy-, (9Z,12S,13S)-
LM ID
LMFA02000302
Status
Active
Exact Mass
Calculate m/z
314.24571
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CQSLTKIXAJTQGA-BTDPBSJTSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCC)(=O)O

References

Other Databases

PubChem CID
PlantFA ID

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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