In-Silico Structure Database (LMISSD)

Systematic Name
GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AB04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1310.843843
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)
JQUHSPIEUIPQKK-MQMITGPLSA-N
InChi (Click to copy)
InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)55(79)60(48(40-71)87-64)89-65-58(82)56(80)61(49(41-72)88-65)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54+,55+,56+,57?,58?,59?,60+,61-,62-,63-,64+,65-,66?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 4
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1317.17
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 11.07
Molar Refractivity 349.10