Structure Database (LMSD)

Common Name
Phthioceranic acid (C48)
Systematic Name
2S,4S,6S,8S,10S,12S,14S,16S,18S,20S-decamethyl-octatriacontanoic acid
Synonyms
LM ID
LMFA01020307
Formula
C48H96O2
Exact Mass
Calculate m/z
704.74103
Sum Composition
FA 48:0
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)
WRBDMLRPQNZLIN-CIRMSXBNSA-N
InChi (Click to copy)
InChI=1S/C48H96O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-38(2)29-39(3)30-40(4)31-41(5)32-42(6)33-43(7)34-44(8)35-45(9)36-46(10)37-47(11)48(49)50/h38-47H,12-37H2,1-11H3,(H,49,50)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/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)C[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921739

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 853.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 16.59
Molar Refractivity 224.99

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Updated at
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