Structure Database (LMSD)

Common Name
Phthioceranic acid (C40)
Systematic Name
2S,4S,6S,8S,10S,12S,14S,16S-octamethyl-dotriacontanoic acid
Synonyms
LM ID
LMFA01020302
Formula
C40H80O2
Exact Mass
Calculate m/z
592.615831
Sum Composition
FA 40:0
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

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)
MUYDCSADWYJZFO-FDISYFBBSA-N
InChi (Click to copy)
InChI=1S/C40H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(2)25-33(3)26-34(4)27-35(5)28-36(6)29-37(7)30-38(8)31-39(9)40(41)42/h32-39H,10-31H2,1-9H3,(H,41,42)/t32-,33-,34-,35-,36-,37-,38-,39-/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)C[C@@H](C)CCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921734

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 715.50
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 13.76
Molar Refractivity 188.20

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Updated at
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