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	LMSP0502AE02
Common Name	-
Systematic Name	Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1416.8341 (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	C68H124N2O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260197
InChIKey	VQNDKBDQWZJESH-SPSZWVTLSA-N
InChI	InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-4 1(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)54(83)60(46(37-7 4)93-65)95-67-58(87)55(84)61(47(38-75)94-67)96-68-59(88)63(52(81)45(36-73)92-68) 98-64-49(69-40(3)76)62(51(80)44(35-72)90-64)97-66-56(85)53(82)50(79)43(34-71)91- 66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b 32-30+/t41-,42+,43?,44?,45?,46?,47?,49?,50-,51-,52-,53-,54+,55+,56?,57?,58?,59?, 60+,61-,62+,63-,64-,65+,66-,67-,68?/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[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 )CCCCCCCCCCCCCCCCC)[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 98 Rings 5 Aromatic Rings 0 Rotatable Bonds 48   van der Waals Molecular Volume 1383.36 Topological Polar Surface Area 484.53 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 9.05 Molar Refractivity 366.32