LIPID MAPS

Structure Database (LMSD)

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Common Name

Chromomoric acid B

Systematic Name

8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

Synonyms

13-epi-12-oxo-PDA
13-epi-12-oxo Phytodienoic Acid

LM ID

LMFA02010031

Formula

C₁₈H₂₈O₃

Exact Mass

Calculate m/z

292.203846

Sum Composition

FA 18:4;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Chromolaena morii (#1745037)

Magnoliopsida (#3398)

Further prostaglandin-like fatty acids from Chromolaena morii,
Phytochemistry, 1982

DOI: 10.1016/0031-9422(82)80027-7

String Representations

InChiKey (Click to copy)

PMTMAFAPLCGXGK-TTXFDSJOSA-N

InChi (Click to copy)

InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1

SMILES (Click to copy)

C(/C=C\CC)[C@@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O

Other Databases

CHEBI ID

181862

PubChem CID

14037063

PDB ID

WHW

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings

Rotatable Bonds 11

Van der Waals Molecular Volume 323.41

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 4.53

Molar Refractivity 85.13

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Created at

7th Aug 2026

Updated at