Structure Database (LMSD)

Common Name
4-Methyl-7,11-heptadecadienoic acid
Systematic Name
4-methyl-7Z,11Z-heptadecadienoic acid
Synonyms
LM ID
LMFA01020427
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
FA 18:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Moesziomyces rugulosus (#84752)
Ustilaginomycetes (#5257)
4-Methyl-7,11-heptadecadienal and 4-methyl-7,11-heptadecadienoic acid: new antibiotics from Sporothrix flocculosa and Sporothrix rugulosa.,
J Nat Prod, 1994
Pubmed ID: 7931361

String Representations

InChiKey (Click to copy)
HNLWSHWQZXSOLR-MQEUWQHPSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h7-8,11-12,17H,3-6,9-10,13-16H2,1-2H3,(H,19,20)/b8-7-,12-11-
SMILES (Click to copy)
C(CCC(C)CC/C=C\CC/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
10468893

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 329.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.74
Molar Refractivity 86.92

Admin

Created at
22nd Apr 2020
Updated at
2nd Feb 2021