Structure Database (LMSD)

Common Name
Catacerebroside B
Systematic Name
N-(2R-hydroxy-17Z-tetracosenoyl)-1-β-glucosyl-4R-hydroxy-sphinganine
Synonyms
LM ID
LMSP05010105
Formula
C48H93NO10
Exact Mass
Calculate m/z
843.679949
Sum Composition
HexCer 42:1;O4
Abbrev Chains
GlcCer 18:0;O3/24:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Catathelasma ventricosum (#181977)
Agaricomycetes (#155619)
New glycosphingolipids from the fungus Catathelasma ventricosa.,
J Nat Prod, 2003
Pubmed ID: 12880328

String Representations

InChiKey (Click to copy)
NUBWPJRCBFPJEK-HGOUHTFASA-N
InChi (Click to copy)
InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h13,15,39-46,48,50-56H,3-12,14,16-38H2,1-2H3,(H,49,57)/b15-13-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC)=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
10909053

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 920.22
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.60
Molar Refractivity 243.49

Admin

Created at
21st May 2020
Updated at
17th Dec 2020