In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP0502AB04
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1310.8438 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C66H122N2O23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260175
InChIKey	JQUHSPIEUIPQKK-MQMITGPLSA-N
InChI	InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-3 7-50(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(7 9)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	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
MS Spectra	-
Status	Active (generated by computational methods)
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