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	LMSP0505DA03
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1282.8125 (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	C64H118N2O23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261574
InChIKey	BWPAYEFAAFWPAC-VTYCAHCCSA-N
InChI	InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(7 3)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-55(79)54(78)58(4 7(39-70)86-62)87-63-57(81)60(52(76)46(38-69)84-63)89-64-56(80)59(51(75)45(37-68) 85-64)88-61-49(65-41(3)71)53(77)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72 ,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47 ?,49?,50-,51-,52-,53+,54+,55?,56?,57?,58+,59-,60-,61-,62+,63-,64?/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(CO)O [C@@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/C CCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 89 Rings 4 Aromatic Rings 0 Rotatable Bonds 47   van der Waals Molecular Volume 1282.57 Topological Polar Surface Area 403.31 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 10.29 Molar Refractivity 339.87