Structure Database (LMSD)

Common Name
Phialomustin B
Systematic Name
4,6S-dimethyl-2E,4E-decadienoic acid
Synonyms
  • (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoic acid
LM ID
LMFA01031270
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
FA 12:2
Status
Active
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]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phialophora mustea (#108019)
Eurotiomycetes (#147545)
Unsaturated fatty acids and a prenylated tryptophan derivative from a rare actinomycete of the genus Couchioplanes.,
Beilstein J Org Chem, 2021
Pubmed ID: 34956414

String Representations

InChiKey (Click to copy)
DZXNZBWYVLLUAX-IVONAZQTSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
SMILES (Click to copy)
C(/C=C/C(/C)=C/[C@@H](C)CCCC)(=O)O

Other Databases

PubChem CID
121012351

Calculated Physicochemical Properties

Heavy Atoms 14
Rings
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 225.82
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.40
Molar Refractivity 59.22

Admin

Created at
1st Jan 2022
Updated at
1st Jan 2022