Structure database (LMSD)

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LM IDLMFA01070054
Common Name11,12-epoxy-17-bromo-8S-hydroxy-9E-heptadecen-16-ynoic acid
Systematic Name11,12-epoxy-17-bromo-8S-hydroxy-9E-heptadecen-16-ynoic acid
Synonyms-
Exact Mass
372.0936 (neutral)    Calculate m/z:
FormulaC17H25O4Br
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Halogenated fatty acids[FA0109]
PubChem CID137323817
InChIKeyAXEPHILFMYPAOZ-OSSVZDDVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H25BrO4/c18-13-7-3-5-9-15-16(22-15)12-11-14(19)8-4-1-2-6-10-17(20)21/h11-12,14-16,19H,1-6,8-10H2,(H,20,21)/b12-11+/t14-,15?,16?/m0/s1
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SMILES
C1(/C=C/[C@@H](O)CCCCCCC(=O)O)C(CCCC#CBr)O1
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StatusActive
ReferencesEpoxy Acetylenic Lipids: Their analogues and derivatives. Dmitry V. Kuklev and Valery Dembitsky. Progress in Lipid Research, Volume 56, 2014, pp. 67-91.

https://www.sciencedirect.com/science/article/pii/S0163782714000423
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
334.18Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.48Molar
Refractivity
91.24