LIPID MAPS

Structure Database (LMSD)

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Common Name

Heterofibrin B2

Systematic Name

2S-(17-methyl-9E-octadecen-5,7-diynoyloxy)propanoic acid

Synonyms

FAHFA(19:5(5Y,7Y,9E)/2-O-3:0)

LM ID

LMFA07090165

Formula

C₂₂H₃₂O₄

Exact Mass

Calculate m/z

360.230061

Sum Composition

FAHFA 22:5;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Spongia (#2619710)

Demospongiae (#6042)

Heterofibrins: inhibitors of lipid droplet formation from a deep-water southern Australian marine sponge, Spongia (Heterofibria) sp.,
Org Biomol Chem, 2010

Pubmed ID: 20626092

DOI: 10.1039/c003840g

String Representations

InChiKey (Click to copy)

DSADWXLBBLJYHL-SGSXCFNPSA-N

InChi (Click to copy)

InChI=1S/C22H32O4/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)26-20(3)22(24)25/h4-5,19-20H,7,9,11,13-18H2,1-3H3,(H,24,25)/b5-4+/t20-/m0/s1

SMILES (Click to copy)

C(CCCC#CC#C/C=C/CCCCCCC(C)C)(=O)O[C@@H](C)C(=O)O

Other Databases

PubChem CID

46862738

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 0

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 405.84

Topological Polar Surface Area 63.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 5.02

Molar Refractivity 104.78

Admin

Created at

2nd Nov 2020

Updated at