In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0503AN03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1323.839092
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]
String Representations
InChiKey (Click to copy)
XNYLHCFNFXMGPG-RHKCOIDDSA-N
InChi (Click to copy)
InChI=1S/C66H121N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(77)69-44(45(76)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-85-65-58(83)57(82)60(48(39-72)88-65)90-66-59(84)62(92-64-52(68-43(4)75)56(81)54(79)47(38-71)87-64)61(49(40-73)89-66)91-63-51(67-42(3)74)55(80)53(78)46(37-70)86-63/h33,35,44-49,51-66,70-73,76,78-84H,5-32,34,36-41H2,1-4H3,(H,67,74)(H,68,75)(H,69,77)/b35-33+/t44-,45+,46?,47?,48?,49?,51?,52?,53-,54+,55+,56+,57+,58?,59?,60+,61-,62+,63-,64-,65+,66-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)O[C@H]1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
4
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1325.53
Topological Polar Surface Area
412.18
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
10.43
Molar Refractivity
351.46