Structure Database (LMSD)

Common Name
Phthioceranic acid (C31)
Systematic Name
2S,4S,6S,8S,10S-pentamethyl-hexacosanoic acid
Synonyms
LM ID
LMFA01020296
Formula
C31H62O2
Exact Mass
Calculate m/z
466.47498
Sum Composition
FA 31:0
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)
ASUHCLFFKJVAJH-IIZANFQQSA-N
InChi (Click to copy)
InChI=1S/C31H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)22-27(3)23-28(4)24-29(5)25-30(6)31(32)33/h26-30H,7-25H2,1-6H3,(H,32,33)/t26-,27-,28-,29-,30-/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)CCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921729

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 559.80
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.68
Molar Refractivity 146.85

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Updated at
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