In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AC05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1541.954517
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)
QDCGYRUSVJCLNF-OWOYYAKSSA-N
InChi (Click to copy)
InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)68(54(44-83)102-74)104-75-66(96)64(94)69(55(45-84)103-75)105-76-67(97)71(61(91)53(43-82)101-76)107-73-58(78-48(4)86)70(60(90)52(42-81)100-73)106-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64+,65?,66?,67?,68+,69-,70+,71-,72?,73-,74+,75-,76?/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)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
107
Rings
5
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1530.12
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
11.53
Molar Refractivity
405.62