Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C31)
Systematic Name
2S,4S,6S,8R,10R-pentamethyl-11-hydroxy-hexacosanoic acid
Synonyms
LM ID
LMFA01020320
Formula
C31H62O3
Exact Mass
Calculate m/z
482.469895
Sum Composition
FA 31:0;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)
KHWFGBFGHTZBAM-VAVFGSDCSA-N
InChi (Click to copy)
InChI=1S/C31H62O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(32)28(5)23-26(3)21-25(2)22-27(4)24-29(6)31(33)34/h25-30,32H,7-24H2,1-6H3,(H,33,34)/t25-,26+,27-,28+,29-,30?/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(O)CCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921751

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 568.59
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.94
Molar Refractivity 148.75

Admin

Created at
-
Updated at
-