Structure Database (LMSD)

Common Name
Sulfobacin B
Systematic Name
(2R,3R)-3-Hydroxy-15-methyl-2-[(13-methyltetradecanoyl)amino]-1-hexadecanesulfonic acid
Synonyms
  • Sulfobacin B
LM ID
LMSP00000020
Formula
C33H67NO5S
Exact Mass
Calculate m/z
589.473996
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
Chryseobacterium sp. (#1871047)
Flavobacteriia (#117743)
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)
XNCYPWLNVMCDKU-AJQTZOPKSA-N
InChi (Click to copy)
InChI=1S/C33H67NO5S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-32(35)31(28-40(37,38)39)34-33(36)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h29-32,35H,5-28H2,1-4H3,(H,34,36)(H,37,38,39)/t31-,32+/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)CCCCCCCCCCCC(C)C)[C@]([H])(O)CCCCCCCCCCCCC(C)C)S(=O)(=O)O

Other Databases

PubChem CID
171121195

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 650.28
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 11.11
Molar Refractivity 171.64

Admin

Created at
-
Updated at
21st Jul 2021