Structure Database (LMSD)

Common Name
Phthioceranic acid (C46)
Systematic Name
2S,4S,6S,8S,10S,12S,14S,16S,18S,20S-decamethyl-hexatriacontanoic acid
Synonyms
LM ID
LMFA01020306
Formula
C46H92O2
Exact Mass
Calculate m/z
676.709732
Sum Composition
FA 46:0
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)
VLERGSQOAWHHAQ-BQBSFLCNSA-N
InChi (Click to copy)
InChI=1S/C46H92O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(2)27-37(3)28-38(4)29-39(5)30-40(6)31-41(7)32-42(8)33-43(9)34-44(10)35-45(11)46(47)48/h36-45H,12-35H2,1-11H3,(H,47,48)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/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)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921738

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 819.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 15.81
Molar Refractivity 215.76

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Updated at
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