Structure Database (LMSD)

Common Name
Phthioceranic acid (C37)
Systematic Name
2S,4S,6S,8S,10S,12S,14S-heptamethyl-triacontanoic acid
Synonyms
LM ID
LMFA01020300
Formula
C37H74O2
Exact Mass
Calculate m/z
550.568881
Sum Composition
FA 37:0
Status
Curated
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)
UAJVWJCTKBKSGZ-QJCLFNHPSA-N
InChi (Click to copy)
InChI=1S/C37H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(2)24-31(3)25-32(4)26-33(5)27-34(6)28-35(7)29-36(8)37(38)39/h30-36H,9-29H2,1-8H3,(H,38,39)/t30-,31-,32-,33-,34-,35-,36-/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[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
16756812

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 663.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.74
Molar Refractivity 174.41

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Updated at
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