In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AI05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1646.985878
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)
PXULWYDYWWMZID-SMOBXPCPSA-N
InChi (Click to copy)
InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)64(97)70(54(44-86)108-76)110-78-68(101)65(98)71(55(45-87)109-78)111-79-69(102)73(61(94)53(43-85)106-79)113-75-57(81-48(4)88)72(60(93)52(42-84)105-75)112-80-74(63(96)59(92)51(41-83)107-80)114-77-66(99)62(95)58(91)47(3)104-77/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47?,49-,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+,77+,78-,79?,80-/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]2OC(C)[C@@H](O)C(O)[C@@H]2O)[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](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1613.76
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.67
Molar Refractivity
427.80