Structure Database (LMSD)

Common Name
Hydroxyphthioceranic acid (C33)
Systematic Name
2S,4S,6S,8R,10R-pentamethyl-11-hydroxy-octacosanoic acid
Synonyms
LM ID
LMFA01020321
Formula
C33H66O3
Exact Mass
Calculate m/z
510.501195
Sum Composition
FA 33:0;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)
QRMAELCSTFPFKM-CZRCJVRHSA-N
InChi (Click to copy)
InChI=1S/C33H66O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(34)30(5)25-28(3)23-27(2)24-29(4)26-31(6)33(35)36/h27-32,34H,7-26H2,1-6H3,(H,35,36)/t27-,28+,29-,30+,31-,32?/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)CCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921752

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 603.19
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.72
Molar Refractivity 157.99

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Updated at
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