LIPID MAPS

Structure Database (LMSD)

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Systematic Name

12-methyl-17-octadecene-5-ynoic acid

Synonyms

LM ID

LMFA02000380

Formula

C₁₉H₃₂O₂

Exact Mass

Calculate m/z

292.24023

Sum Composition

FA 19:3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

QDFJJLKEXYAXFA-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C19H32O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h3,18H,1,4-6,8,10-17H2,2H3,(H,20,21)

SMILES (Click to copy)

C(O)(CCCC#CCCCCCC(C)CCCCC=C)=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Stelletta (#2646757)

Demospongiae (#6042)

New acetylenic acids from a sponge of the genus Stelletta.,
J Nat Prod, 2003

Pubmed ID: 12713419

Other Databases

PubChem CID

10017236

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 344.28

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 5.58

Molar Refractivity 90.18

Admin

Created at

28th Sep 2020

Updated at