Structure Database (LMSD)

Common Name
Phomallenic acid B
Systematic Name
(10R,8Z,9Z)-heptadeca-8,9-dien-11,13-diynoic acid
Synonyms
LM ID
LMFA01031181
Formula
C17H22O2
Exact Mass
Calculate m/z
258.16198
Sum Composition
FA 17:6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phoma sp. CBS 118751 (#360613)
Dothideomycetes (#147541)
Discovery of bacterial fatty acid synthase inhibitors from a Phoma species as antimicrobial agents using a new antisense-based strategy.,
J Nat Prod, 2006
Pubmed ID: 16562839

String Representations

InChiKey (Click to copy)
VMBBTKBMFHKNCM-VIFPVBQESA-N
InChi (Click to copy)
InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8,10H,2-3,11-16H2,1H3,(H,18,19)/t9-/m0/s1
SMILES (Click to copy)
OC(=O)CCCCCCC([H])=[C@]=C([H])C#CC#CCCC

Other Databases

PubChem CID
11680457

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 301.76
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.93
Molar Refractivity 78.45

Admin

Created at
6th May 2020
Updated at
6th May 2020