In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0504AJ03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1485.891917
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)
ABZUYERVVBDUQC-HAVKGOMKSA-N
InChi (Click to copy)
InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)64(51(41-80)99-70)100-71-62(92)67(58(88)49(39-78)97-71)103-69-54(74-44(4)82)65(56(86)48(38-77)96-69)101-72-63(93)66(57(87)50(40-79)98-72)102-68-53(73-43(3)81)59(89)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59+,60+,61?,62?,63?,64+,65+,66-,67-,68-,69-,70+,71-,72-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@@H](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
103
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1460.92
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.97
Molar Refractivity
387.15