Structure Database (LMSD)

Common Name
Mycocerosic acid (C35)
Systematic Name
2R,4R,6R,8R,10R-pentamethyl-triacontanoic acid
Synonyms
LM ID
LMFA01020319
Formula
C35H70O2
Exact Mass
Calculate m/z
522.53758
Sum Composition
FA 35:0
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]

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)
DVHURGBDBBFPDF-SLXQPGMDSA-N
InChi (Click to copy)
InChI=1S/C35H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(2)26-31(3)27-32(4)28-33(5)29-34(6)35(36)37/h30-34H,7-29H2,1-6H3,(H,36,37)/t30-,31-,32-,33-,34-/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)CCCCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921750

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 629.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.24
Molar Refractivity 165.32

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Updated at
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