Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C45)
Systematic Name
2S,4S,6S,8S,10S,12R,14R,16R,18R-nonamethyl-19-hydroxy-hexatriacontanoic acid
Synonyms
LM ID
LMFA01020329
Formula
C45H90O3
Exact Mass
Calculate m/z
678.688995
Sum Composition
FA 45:0;O
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]
Hydroxy fatty acids [FA0105]

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)
LKNZMIXYFQJEFL-FGNPDILZSA-N
InChi (Click to copy)
InChI=1S/C45H90O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(46)42(9)33-40(7)31-38(5)29-36(3)27-35(2)28-37(4)30-39(6)32-41(8)34-43(10)45(47)48/h35-44,46H,11-34H2,1-10H3,(H,47,48)/t35-,36+,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)C(O)CCCCCCCCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
169913
PubChem CID
52921760

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 810.79
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 14.83
Molar Refractivity 213.11

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Updated at
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