Structure database (LMSD)

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LM IDLMFA02000377
Common Name(Z)-Stellettic acid B
Systematic Name2S-methoxy-12-methyloctadeca-7Z,17-dien-5-ynoic acid
Synonyms-
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
AbbrevFA 20:4;O
PubChem CID10914199
InChIKeyKHBWVVURFCWYNT-YAALGORWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22)/b8-7-/t18?,19-/m0/s1
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SMILES
C([C@@H](OC)CCC#C/C=C\CCCC(C)CCCCC=C)(=O)O
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StatusActive
ReferencesNew acetylenic acids from the marine sponge Stelletta species.
J Nat Prod, 2003
DOI: 10.1021/np020440z
PMID: 12662102
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
367.73Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.26Molar
Refractivity
96.77