Structure Database (LMSD)

O OH
Common Name
Mycocerosic acid (C31)
Systematic Name
2R,4R,6R,8R-tetramethyl-heptacosanoic acid
Synonyms
LM ID
LMFA01020315
Formula
C31H62O2
Exact Mass
Calculate m/z
466.47498
Sum Composition
FA 31:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
NCKFYGNGTMJSQV-SKKKGAJSSA-N
InChi (Click to copy)
InChI=1S/C31H62O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(2)24-28(3)25-29(4)26-30(5)31(32)33/h27-30H,6-26H2,1-5H3,(H,32,33)/t27-,28-,29-,30-/m1/s1
SMILES (Click to copy)
C([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CCCCCCCCCCCCCCCCCCC)(=O)O

References

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

Other Databases

PubChem CID
52921747

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 559.80
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.83
Molar Refractivity 146.92

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Created at
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Updated at
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