Structure Database (LMSD)
Common Name
Cerebroside B
Systematic Name
N-(2-hydroxy-hexadecanoyl)-1-β-glucosyl-9-methyl-sphinga-4E,8E-dienine
Synonyms
LM ID
LMSP05010133
Formula
Exact Mass
Calculate m/z
727.559834
Sum Composition
Abbrev Chains
GlcCer 19:2;O2/18:0;O
Status
Active
3D model of Cerebroside B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YBSQGNFRWZKFMJ-UMQWNWLESA-N
InChi (Click to copy)
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35?,36+,37+,38-,39+,41+/m0/s1
SMILES (Click to copy)
C([C@H](NC(C(O)CCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/CCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Trichoderma
(#5543)
Sordariomycetes
(#147550)
Isolation and structure determination of Pachybasium cerebrosides which potentiate the antifungal activity of aculeacin.,
J Antibiot (Tokyo), 1988
J Antibiot (Tokyo), 1988
Pubmed ID:
3372353
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
787.69
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
9.38
Molar Refractivity
209.18
Admin
Created at
3rd Nov 2020
Updated at
17th Dec 2020