Structure Database (LMSD)

Common Name
12,13-DiHOME
Systematic Name
12,13-dihydroxy-9Z-octadecenoic acid
Synonyms
  • (9Z)-12,13-Dihydroxyoctadec-9-enoic acid
LM ID
LMFA02000230
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-FLIBITNWSA-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-
SMILES (Click to copy)
OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids 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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