Structure database (LMSD)

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LM IDLMFA02000358
Common Name13S-hydroxy-11E-octadec-9-ynoic acid
Systematic Name13S-hydroxy-11E-octadec-9-ynoic acid
Synonyms13S-hydroxy-11E-octadec-9-ynoate
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
AbbrevFA 18:3;O
PubChem CID10870132
InChIKeyFYPCNVCBWHQKJO-VMEIHUARSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1
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SMILES
C(CCCCCCCC#C/C=C/[C@@H](O)CCCCC)(=O)O
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StatusActive
ReferencesStereochemical Study of Puna’auic Acid, an Allenic Fatty Acid from
the Eastern Indo-Pacific Cyanobacterium Pseudanabaena sp
Org. Lett. 2018
doi: 10.1021/acs.orglett.8b00654
PMID: 29595272
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.59Molar
Refractivity
87.53