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	LMSP0505CN03
Common Name	-
Systematic Name	Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1778.0077 (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	C84H151N3O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261486
InChIKey	VVRVDAAZGPJMEZ-DPEIMSINSA-N
InChI	InChI=1S/C84H151N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-56( 96)87-49(50(95)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)44-110-80-69(107)66(10 4)73(54(42-91)117-80)119-83-70(108)77(62(100)51(39-88)113-83)123-79-58(86-48(6)9 4)75(121-82-68(106)65(103)60(98)46(4)112-82)74(55(43-92)116-79)120-84-71(109)76( 61(99)52(40-89)114-84)122-78-57(85-47(5)93)63(101)72(53(41-90)115-78)118-81-67(1 05)64(102)59(97)45(3)111-81/h35,37,45-46,49-55,57-84,88-92,95,97-109H,7-34,36,38 -44H2,1-6H3,(H,85,93)(H,86,94)(H,87,96)/b37-35+/t45?,46?,49-,50+,51?,52?,53?,54? ,55?,57?,58?,59+,60+,61-,62-,63+,64?,65?,66+,67-,68-,69?,70?,71?,72+,73+,74+,75+ ,76-,77-,78-,79-,80+,81+,82+,83-,84-/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 CCCCCCCCCCCCCCCC)[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 123 Rings 7 Aromatic Rings 0 Rotatable Bonds 55   van der Waals Molecular Volume 1714.12 Topological Polar Surface Area 615.38 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 10.54 Molar Refractivity 454.71