In-Silico Structure Database (LMISSD)

Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AF04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1675.976042
Formula

Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
YORANOPWUUYWMY-AKKQBQNQSA-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)71(53(42-87)110-77)113-79-69(103)66(100)72(54(43-88)111-79)114-80-70(104)74(61(95)52(41-86)109-80)116-76-58(82-47(4)90)73(115-78-67(101)64(98)60(94)51(40-85)108-78)62(96)55(112-76)45-106-75-57(81-46(3)89)63(97)59(93)50(39-84)107-75/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](O)[C@@H]1O)OCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(NC(C)=O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H]1O

References

Other Databases

PubChem CID

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