Structure Database (LMSD)

OH OH O
Common Name
Hydroxyphthioceranic acid (C39)
Systematic Name
2S,4S,6S,8S,10R,12R,14R-heptamethyl-15-hydroxy-dotriacontanoic acid
Synonyms
LM ID
LMFA01020325
Formula
C39H78O3
Exact Mass
Calculate m/z
594.595095
Sum Composition
FA 39:0;O
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
HOYTWSOCNYOMBI-VFUKHKGOSA-N
InChi (Click to copy)
InChI=1S/C39H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40)36(7)29-34(5)27-32(3)25-31(2)26-33(4)28-35(6)30-37(8)39(41)42/h31-38,40H,9-30H2,1-8H3,(H,41,42)/t31-,32+,33-,34+,35-,36+,37-,38?/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(O)CCCCCCCCCCCCCCCCC)(=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
52921756

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 706.99
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 12.77
Molar Refractivity 185.55

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Created at
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Updated at
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