Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C34)
Systematic Name
2S,4S,6S,8R,10R,12R-hexamethyl-13-hydroxy-octacosanoic acid
Synonyms
LM ID
LMFA01020322
Formula
C34H68O3
Exact Mass
Calculate m/z
524.516845
Sum Composition
FA 34:0;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)
BPXYHUGHFGVBEX-KJIGDZGKSA-N
InChi (Click to copy)
InChI=1S/C34H68O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(35)31(6)25-29(4)23-27(2)22-28(3)24-30(5)26-32(7)34(36)37/h27-33,35H,8-26H2,1-7H3,(H,36,37)/t27-,28+,29-,30+,31-,32+,33?/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)CCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921753

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 620.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.97
Molar Refractivity 162.54

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Updated at
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