Structure Database (LMSD)

Common Name
Phthioceranic acid (C33)
Systematic Name
2S,4S,6S,8S,10S-pentamethyl-octacosanoic acid
Synonyms
LM ID
LMFA01020297
Formula
C33H66O2
Exact Mass
Calculate m/z
494.50628
Sum Composition
FA 33:0
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)
KCPUANXJIFJRIA-XDIGFQIYSA-N
InChi (Click to copy)
InChI=1S/C33H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)24-29(3)25-30(4)26-31(5)27-32(6)33(34)35/h28-32H,7-27H2,1-6H3,(H,34,35)/t28-,29-,30-,31-,32-/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)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921730

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 594.40
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.46
Molar Refractivity 156.09

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Updated at
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