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	LMSP0505CK03
Common Name	-
Systematic Name	Galβ1-3GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1794.0027 (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	C84H151N3O37
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261470
InChIKey	SVYAUWNIFARDDE-ZACPNPCPSA-N
InChI	InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56( 97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105 )72(54(42-92)118-80)119-83-70(109)76(62(101)52(40-90)115-83)124-79-58(86-47(5)95 )75(122-81-67(106)64(103)59(98)45(3)112-81)73(55(43-93)117-79)120-84-71(110)77(6 3(102)53(41-91)116-84)123-78-57(85-46(4)94)74(61(100)51(39-89)113-78)121-82-68(1 07)65(104)60(99)50(38-88)114-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,3 7-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,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	CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@ H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O) C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/ CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 124 Rings 7 Aromatic Rings 0 Rotatable Bonds 56   van der Waals Molecular Volume 1722.91 Topological Polar Surface Area 635.61 Hydrogen Bond Donors 23 Hydrogen Bond Acceptors 37   logP 9.80 Molar Refractivity 456.61