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	LMSP0505CI02
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1765.9714 (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	C82H147N3O37
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261453
InChIKey	TUBDDDDFADGRJB-AZONEYGISA-N
InChI	InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85- 46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52 (40-90)116-78)118-82-68(107)74(59(98)49(37-87)113-82)121-76-55(83-44(4)92)61(100 )70(51(39-89)114-76)117-81-69(108)75(60(99)50(38-88)112-81)122-77-56(84-45(5)93) 73(120-80-66(105)63(102)58(97)48(36-86)111-80)72(53(41-91)115-77)119-79-65(104)6 2(101)57(96)43(3)110-79/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1 -5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,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-,81-,82-/m0/s1
SMILES	CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(NC(C)=O)[C@H](OC2 CO)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(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)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC )C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 122 Rings 7 Aromatic Rings 0 Rotatable Bonds 54   van der Waals Molecular Volume 1688.31 Topological Polar Surface Area 635.61 Hydrogen Bond Donors 23 Hydrogen Bond Acceptors 37   logP 9.02 Molar Refractivity 447.38