Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C46)
Systematic Name
2S,4S,6S,8S,10S,12R,14R,16R,18R,20R-decamethyl-21-hydroxy-hexatriacontanoic acid
Synonyms
LM ID
LMFA01020330
Formula
C46H92O3
Exact Mass
Calculate m/z
692.704645
Sum Composition
FA 46:0;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)
XYVVWSWWRSNJIP-UGGIOUEQSA-N
InChi (Click to copy)
InChI=1S/C46H92O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(47)43(10)33-41(8)31-39(6)29-37(4)27-35(2)26-36(3)28-38(5)30-40(7)32-42(9)34-44(11)46(48)49/h35-45,47H,12-34H2,1-11H3,(H,48,49)/t35-,36+,37-,38+,39-,40+,41-,42+,43-,44+,45?/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[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921761

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 828.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 15.07
Molar Refractivity 217.66

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Updated at
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