Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C42)
Systematic Name
2S,4S,6S,8S,10R,12R,14R,16R-octamethyl-17-hydroxy-tetratriacontanoic acid
Synonyms
LM ID
LMFA01020327
Formula
C42H84O3
Exact Mass
Calculate m/z
636.642045
Sum Composition
FA 42:0;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)
GWVUUZNLKZUAHT-FRUGHQICSA-N
InChi (Click to copy)
InChI=1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41?/m1/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(O)CCCCCCCCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
186573
PubChem CID
52921758

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 758.89
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 13.80
Molar Refractivity 199.33

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Updated at
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