Structure Database (LMSD)

Common Name
Phthioceranic acid (C36)
Systematic Name
2S,4S,6S,8S,10S,12S-hexamethyl-triacontanoic acid
Synonyms
LM ID
LMFA01020299
Formula
C36H72O2
Exact Mass
Calculate m/z
536.55323
Sum Composition
FA 36:0
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)
RVWBQFVQWPXUIK-LBBUGJAGSA-N
InChi (Click to copy)
InChI=1S/C36H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(2)25-31(3)26-32(4)27-33(5)28-34(6)29-35(7)36(37)38/h30-35H,8-29H2,1-7H3,(H,37,38)/t30-,31-,32-,33-,34-,35-/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)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921732

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 646.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.49
Molar Refractivity 169.87

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Updated at
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