Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C48)
Systematic Name
2S,4S,6S,8S,10S,12R,14R,16R,18R,20R-decamethyl-21-hydroxy-octatriacontanoic acid
Synonyms
LM ID
LMFA01020331
Formula
C48H96O3
Exact Mass
Calculate m/z
720.735945
Sum Composition
FA 48:0;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)
SYTCNQBIONDYGJ-NWWXYQFJSA-N
InChi (Click to copy)
InChI=1S/C48H96O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-47(49)45(10)35-43(8)33-41(6)31-39(4)29-37(2)28-38(3)30-40(5)32-42(7)34-44(9)36-46(11)48(50)51/h37-47,49H,12-36H2,1-11H3,(H,50,51)/t37-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47?/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)CCCCCCCCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
187854
PubChem CID
52921762

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 862.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 15.85
Molar Refractivity 226.89

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Updated at
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