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	LMSP0504AF04
Common Name	-
Systematic Name	GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1659.9811 (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	C80H145N3O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260655
InChIKey	GDZFUVJYZKWLQG-BMWCIQACSA-N
InChI	InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37- 39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-68(102) 66(100)70(55(44-88)110-77)111-79-69(103)72(62(96)53(42-86)108-79)113-76-58(82-48 (5)90)71(61(95)52(41-85)107-76)112-80-74(115-78-67(101)65(99)59(93)46(3)105-78)7 3(63(97)54(43-87)109-80)114-75-57(81-47(4)89)64(98)60(94)51(40-84)106-75/h36,38, 46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92 )/b38-36+/t46?,49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60-,61+,62-,63-,64+,65?,6 6+,67-,68?,69?,70+,71+,72-,73-,74?,75?,76-,77+,78+,79-,80-/m0/s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@ H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C (CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)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 115 Rings 6 Aromatic Rings 0 Rotatable Bonds 55   van der Waals Molecular Volume 1622.12 Topological Polar Surface Area 554.39 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 11.04 Molar Refractivity 430.16