Structure Database (LMSD)

Common Name
Phthioceranic acid (C39)
Systematic Name
2S,4S,6S,8S,10S,12S,14S-heptamethyl-dotriacontanoic acid
Synonyms
LM ID
LMFA01020301
Formula
C39H78O2
Exact Mass
Calculate m/z
578.60018
Sum Composition
FA 39:0
Status
Active
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

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

String Representations

InChiKey (Click to copy)
XWYOJSCUMATACI-CXWHUAPYSA-N
InChi (Click to copy)
InChI=1S/C39H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(2)26-33(3)27-34(4)28-35(5)29-36(6)30-37(7)31-38(8)39(40)41/h32-38H,9-31H2,1-8H3,(H,40,41)/t32-,33-,34-,35-,36-,37-,38-/m0/s1
SMILES (Click to copy)
C([C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921733

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 698.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 13.52
Molar Refractivity 183.65

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Updated at
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