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	LMSP0503AD03
Common Name	-
Systematic Name	Galβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1647.9447 (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	C78H141N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260510
InChIKey	RDDMJUIJHUOWAQ-NKDHYPJESA-N
InChI	InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(9 1)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)62(97)7 0(52(41-86)108-75)112-77-66(101)63(98)69(53(42-87)109-77)110-74-56(80-45(4)89)71 (58(93)49(38-83)104-74)113-78-67(102)72(59(94)50(39-84)106-78)114-73-55(79-44(3) 88)60(95)68(51(40-85)107-73)111-76-64(99)61(96)57(92)48(37-82)105-76/h33,35,46-5 3,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-3 3+/t46-,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-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C @H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@H]1C(CO)O[C@@H] (O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC CC)C(O)[C@H]2O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 114 Rings 6 Aromatic Rings 0 Rotatable Bonds 54   van der Waals Molecular Volume 1596.31 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 9.51 Molar Refractivity 422.83