Structure database (LMSD)

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LM IDLMFA02000173
Common Name13S-HOTrE(γ)
Systematic Name13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:3;O
PubChem CID5282971
CHEBI ID165777
CAYMAN ID39610
InChIKeyHNBLUNXZQNJFRB-KYLWABQHSA-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/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1
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SMILES
C(=C/C/C=C\C=C\[C@@H](O)CCCCC)/CCCCC(=O)O
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MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.92Molar
Refractivity
88.80