LIPID MAPS

Structure Database (LMSD)

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Systematic Name

1,6Z,9Z,12Z,15Z-octadecapenten-3-one

Synonyms

LM ID

LMFA12000378

Formula

C₁₈H₂₆O

Exact Mass

Calculate m/z

258.198365

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Callyspongia (#2606660)

Demospongiae (#6042)

A new lipid from an Australian marine sponge, Callyspongia sp.,
Lipids, 1997

Pubmed ID: 9208398

DOI: 10.1007/s11745-997-0086-0

String Representations

InChiKey (Click to copy)

IVDMCRPNDZNGKM-AFSLFLIVSA-N

InChi (Click to copy)

InChI=1S/C18H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4-6,8-9,11-12,14-15H,2-3,7,10,13,16-17H2,1H3/b6-5-,9-8-,12-11-,15-14-

SMILES (Click to copy)

C=CC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC

Other Databases

PubChem CID

21774642

Calculated Physicochemical Properties

Heavy Atoms 19

Rings 0

Aromatic Rings 0

Rotatable Bonds 11

Van der Waals Molecular Volume 312.91

Topological Polar Surface Area 17.07

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 1

logP 5.33

Molar Refractivity 85.14

Admin

Created at

23rd Apr 2021

Updated at