In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0504AA06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1204.853618
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
JJBUMTSXUGXUAL-QMTCQICHSA-N
InChi (Click to copy)
InChI=1S/C64H120N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)57(76)60(51(44-69)82-63)83-64-59(78)61(55(74)50(43-68)81-64)84-62-53(65-46(3)70)56(75)54(73)49(42-67)80-62/h38,40,47-51,53-64,67-69,71,73-78H,4-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b40-38+/t47-,48+,49?,50?,51?,53?,54+,55-,56+,57+,58?,59?,60+,61-,62-,63+,64-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@H]1[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO
References
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
3
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1250.98
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
13.09
Molar Refractivity
331.89