Structure Database (LMSD)
Common Name
Flavicerebroside B
Systematic Name
N-(2R-hydroxy-3E-octadecenoyl)-1-β-D-galactosyl-9-methyl-sphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010117
Formula
Exact Mass
Calculate m/z
753.575484
Sum Composition
Abbrev Chains
GalCer 19:2;O2/18:1;O
Status
Active
3D model of Flavicerebroside B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
QSPMXWIFLDIBGD-YLCXKCOVSA-N
InChi (Click to copy)
InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39-,40-,41+,43+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)/C=C/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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
819.65
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
9.94
Molar Refractivity
218.32
Admin
Created at
22nd May 2020
Updated at
17th Dec 2020