Structure Database (LMSD)

Common Name
Phthioceranic acid (C43)
Systematic Name
2S,4S,6S,8S,10S,12S,14S,16S,18S-nonamethyl-tetratriacontanoic acid
Synonyms
LM ID
LMFA01020304
Formula
C43H86O2
Exact Mass
Calculate m/z
634.66278
Sum Composition
FA 43:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
VLMCBZNGKAAYTN-UTALAWHWSA-N
InChi (Click to copy)
InChI=1S/C43H86O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(2)26-35(3)27-36(4)28-37(5)29-38(6)30-39(7)31-40(8)32-41(9)33-42(10)43(44)45/h34-42H,11-33H2,1-10H3,(H,44,45)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/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)CCCCCCCCCCCCCCCC)(=O)O

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

Other Databases

CHEBI ID
165372
PubChem CID
52921736

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 767.40
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 14.79
Molar Refractivity 201.98

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Updated at
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