Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C43)
Systematic Name
2S,4S,6S,8S,10S,12R,14R,16R,18R-nonamethyl-19-hydroxy-tetratriacontanoic acid
Synonyms
LM ID
LMFA01020328
Formula
C43H86O3
Exact Mass
Calculate m/z
650.657695
Sum Composition
FA 43:0;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)
NYMIFRPWENNRQJ-ZRSUEXAPSA-N
InChi (Click to copy)
InChI=1S/C43H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(44)40(9)31-38(7)29-36(5)27-34(3)25-33(2)26-35(4)28-37(6)30-39(8)32-41(10)43(45)46/h33-42,44H,11-32H2,1-10H3,(H,45,46)/t33-,34+,35-,36+,37-,38+,39-,40+,41-,42?/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[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
186579
PubChem CID
52921759

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 776.19
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 14.05
Molar Refractivity 203.88

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Updated at
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