LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

11,12-epoxy-17-bromo-8S-hydroxy-9E-heptadecen-16-ynoic acid

Systematic Name

11,12-epoxy-17-bromo-8S-hydroxy-9E-heptadecen-16-ynoic acid

Synonyms

LM ID

LMFA01070054

Formula

C₁₇H₂₅O₄Br

Exact Mass

Calculate m/z

372.093621

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Leptogium saturninum (#243206)

Lecanoromycetes (#147547)

Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014

Pubmed ID: 25193612

String Representations

InChiKey (Click to copy)

AXEPHILFMYPAOZ-OSSVZDDVSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

C1(/C=C/[C@@H](O)CCCCCCC(=O)O)C(CCCC#CBr)O1

Other Databases

PubChem CID

137323817

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 1

Aromatic Rings 0

Rotatable Bonds 12

Van der Waals Molecular Volume 334.18

Topological Polar Surface Area 70.06

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 4.48

Molar Refractivity 91.24

Admin

Created at

Updated at

27th Apr 2021