Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C36)
Systematic Name
2S,4S,6S,8R,10R,12R-hexamethyl-13-hydroxy-triacontanoic acid
Synonyms
LM ID
LMFA01020323
Formula
C36H72O3
Exact Mass
Calculate m/z
552.548145
Sum Composition
FA 36:0;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)
NDRIDVVUONQZFK-NNKVMSPMSA-N
InChi (Click to copy)
InChI=1S/C36H72O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(37)33(6)27-31(4)25-29(2)24-30(3)26-32(5)28-34(7)36(38)39/h29-35,37H,8-28H2,1-7H3,(H,38,39)/t29-,30+,31-,32+,33-,34+,35?/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(O)CCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921754

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 655.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 11.75
Molar Refractivity 171.77

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Created at
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Updated at
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