LIPID MAPS

Structure Database (LMSD)

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Common Name

4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl oleate

Systematic Name

4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl 9Z-octadecenoate

Synonyms

LM ID

LMFA07011196

Formula

C₃₈H₆₆O₃

Exact Mass

Calculate m/z

570.501195

Sum Composition

WE 38:5;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OMMQRFASBDXGII-VIMIHGKNSA-N

InChi (Click to copy)

InChI=1S/C38H66O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h13-14,25,28-29H,6-12,15-24,26-27,30-33H2,1-5H3/b14-13-,34-25+,35-29+,36-28+

SMILES (Click to copy)

CC(=O)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCOC(CCCCCCC/C=C\CCCCCCCC)=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Heliconius erato (#33431)

Insecta (#50557)

Head and Tail Oxidized Terpenoid Esters from Androconia of Heliconius erato Butterflies.,
J Nat Prod, 2022

Pubmed ID: 35587731

Other Databases

PubChem CID

171119069

Calculated Physicochemical Properties

Heavy Atoms 41

Rings

Aromatic Rings

Rotatable Bonds 29

Van der Waals Molecular Volume 676.49

Topological Polar Surface Area 43.37

Hydrogen Bond Donors

Hydrogen Bond Acceptors 3

logP 12.40

Molar Refractivity 179.79

Admin

Created at

27th May 2022

Updated at