Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C40)
Systematic Name
2S,4S,6S,8S,10R,12R,14R,16R-octamethyl-17-hydroxy-dotriacontanoic acid
Synonyms
LM ID
LMFA01020326
Formula
C40H80O3
Exact Mass
Calculate m/z
608.610745
Sum Composition
FA 40:0;O
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]
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)
HCTBUGXAFRDFOG-WVPQRUSMSA-N
InChi (Click to copy)
InChI=1S/C40H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(41)37(8)29-35(6)27-33(4)25-31(2)24-32(3)26-34(5)28-36(7)30-38(9)40(42)43/h31-39,41H,10-30H2,1-9H3,(H,42,43)/t31-,32+,33-,34+,35-,36+,37-,38+,39?/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)CCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921757

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 724.29
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 13.02
Molar Refractivity 190.10

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Updated at
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