In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502BG04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1675.976042
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)
VRHNFFPAQBAWLD-WEIHNMKISA-N
InChi (Click to copy)
InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(92)83-48(49(91)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-105-77-68(102)65(99)72(53(42-87)110-77)114-79-69(103)66(100)73(54(43-88)111-79)115-80-70(104)74(61(95)51(40-85)108-80)116-76-57(81-46(3)89)62(96)60(94)55(112-76)45-106-75-58(82-47(4)90)63(97)71(52(41-86)109-75)113-78-67(101)64(98)59(93)50(39-84)107-78/h35,37,48-55,57-80,84-88,91,93-104H,5-34,36,38-45H2,1-4H3,(H,81,89)(H,82,90)(H,83,92)/b37-35+/t48-,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](OC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)[C@H](O)[C@@H]1O)O[C@@H]1C(O)[C@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1630.91
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.29
Molar Refractivity
432.07