Structure Database (LMSD)

OH OH O
Common Name
Hydroxyphthioceranic acid (C37)
Systematic Name
2S,4S,6S,8S,10R,12R,14R-heptamethyl-15-hydroxy-triacontanoic acid
Synonyms
LM ID
LMFA01020324
Formula
C37H74O3
Exact Mass
Calculate m/z
566.563795
Sum Composition
FA 37:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
SPDPRVWYMSZLCQ-FJJIAIDXSA-N
InChi (Click to copy)
InChI=1S/C37H74O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38)34(7)27-32(5)25-30(3)23-29(2)24-31(4)26-33(6)28-35(8)37(39)40/h29-36,38H,9-28H2,1-8H3,(H,39,40)/t29-,30+,31-,32+,33-,34+,35-,36?/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(O)CCCCCCCCCCCCCCC)(=O)O

References

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

Other Databases

PubChem CID
52921755

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 672.39
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 11.99
Molar Refractivity 176.32

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Created at
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Updated at
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