Structure Database (LMSD)

Common Name
9,12,13-TriHOME
Systematic Name
9S,12S,13S-trihydroxy-10E-octadecenoic acid
Synonyms
  • Pinellic acid
  • Dihydrofulgidic acid
LM ID
LMFA02000014
Status
Active
Exact Mass
Calculate m/z
330.240625
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)
MDIUMSLCYIJBQC-MVFSOIOZSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
PlantFA ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 358.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.88
Molar Refractivity 92.79

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Created at
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Updated at
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