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	LMSP0505CN01
Common Name	-
Systematic Name	Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1721.9451 (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	C80H143N3O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261484
InChIKey	WSVKNRGKNOIFLC-OZLTULARSA-N
InChI	InChI=1S/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52( 92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-65(103)62(100)69(50(38-8 7)113-76)115-79-66(104)73(58(96)47(35-84)109-79)119-75-54(82-44(6)90)71(117-78-6 4(102)61(99)56(94)42(4)108-78)70(51(39-88)112-75)116-80-67(105)72(57(95)48(36-85 )110-80)118-74-53(81-43(5)89)59(97)68(49(37-86)111-74)114-77-63(101)60(98)55(93) 41(3)107-77/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,8 1,89)(H,82,90)(H,83,92)/b33-31+/t41?,42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+ ,56+,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	CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O )C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCC CCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 119 Rings 7 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1644.92 Topological Polar Surface Area 615.38 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 8.98 Molar Refractivity 436.24