In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0504AB03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1282.812543
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)
OWTJZTIVGKHJJU-PJCJFCGTSA-N
InChi (Click to copy)
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)58(47(39-70)86-62)87-64-57(81)60(52(76)46(38-69)85-64)89-61-49(65-41(3)71)59(51(75)45(37-68)83-61)88-63-55(79)53(77)50(74)44(36-67)84-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50-,51+,52-,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]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
89
Rings
4
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1282.57
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
10.29
Molar Refractivity
339.87