Structure Database (LMSD)

Common Name
Sulfobacin SL8
Systematic Name
(2S,4E)-3-Hydroxy-2-[(2-hydroxy-13-methyltetradecanoyl)amino]-15-methyl-4-hexadecene-1-sulfonic acid
Synonyms
  • Sulfobacin SL8
LM ID
LMSP00000023
Formula
C32H63NO6S
Exact Mass
Calculate m/z
589.437611
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Other Sphingolipids [SP00]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Actinomyces timonensis DSM 23838 (#521393)
Actinomycetes (#1760)
Sulfonolipids as novel metabolite markers of Alistipes and Odoribacter affected by high-fat diets.,
Sci Rep, 2017
Pubmed ID: 28887494

String Representations

InChiKey (Click to copy)
BRYXKLWSZGZYHO-OTHBYRDCSA-N
InChi (Click to copy)
InChI=1S/C32H63NO6S/c1-27(2)22-18-14-10-6-5-7-12-16-20-24-30(34)29(26-40(37,38)39)33-32(36)31(35)25-21-17-13-9-8-11-15-19-23-28(3)4/h20,24,27-31,34-35H,5-19,21-23,25-26H2,1-4H3,(H,33,36)(H,37,38,39)/b24-20+/t29-,30-,31?/m1/s1
SMILES (Click to copy)
C([C@@]([H])(NC(=O)C(O)CCCCCCCCCCC(C)C)[C@]([H])(O)/C=C/CCCCCCCCCC(C)C)S(=O)(=O)O

Other Databases

PubChem CID
171121197

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 639.13
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.76
Molar Refractivity 168.83

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Created at
-
Updated at
21st Jul 2021