In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AC03
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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
HDYUEEBQQWLNCR-KBXZJAKVSA-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)59(89)64(50(40-79)98-70)100-71-62(92)60(90)65(51(41-80)99-71)101-72-63(93)67(57(87)49(39-78)97-72)103-69-54(74-44(4)82)66(56(86)48(38-77)96-69)102-68-53(73-43(3)81)58(88)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](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@@H]1[C@H](O)C(CO)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)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