Structure Database (LMSD)

Common Name
Heterofibrin A2
Systematic Name
2S-(9E-octadecen-5,7-diynoyloxy)propanoic acid
Synonyms
  • FAHFA(18:5(5Y,7Y,9E)/2-O-3:0)
LM ID
LMFA07090164
Formula
C21H30O4
Exact Mass
Calculate m/z
346.21441
Sum Composition
FAHFA 21:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

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

String Representations

InChiKey (Click to copy)
VTFYUTDOCZDRSM-VYENPZKTSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,16-18H2,1-2H3,(H,23,24)/b11-10+/t19-/m0/s1
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCCCC)(=O)O[C@@H](C)C(=O)O

Other Databases

PubChem CID
46862735

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 388.54
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.77
Molar Refractivity 100.24

Admin

Created at
30th Oct 2020
Updated at
2nd Nov 2020