Structure Database (LMSD)

Common Name
Phthioceranic acid (C45)
Systematic Name
2S,4S,6S,8S,10S,12S,14S,16S,18S-nonamethyl-hexatriacontanoic acid
Synonyms
LM ID
LMFA01020305
Formula
C45H90O2
Exact Mass
Calculate m/z
662.69408
Sum Composition
FA 45:0
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)
QDFBTZBDYCGVMQ-FSLKYBNLSA-N
InChi (Click to copy)
InChI=1S/C45H90O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(2)28-37(3)29-38(4)30-39(5)31-40(6)32-41(7)33-42(8)34-43(9)35-44(10)45(46)47/h36-44H,11-35H2,1-10H3,(H,46,47)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/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)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921737

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 802.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 15.57
Molar Refractivity 211.21

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Updated at
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