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	LMSP0504AC03
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1428.8705 (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	C70H128N2O27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260630
InChIKey	XMLXDYAPESACNQ-XMDWMYEBSA-N
InChI	InChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(7 9)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-60(88)57(85)62( 48(39-75)95-67)96-70-61(89)65(54(82)47(38-74)93-70)99-66-51(71-43(4)77)64(98-69- 59(87)56(84)53(81)46(37-73)92-69)63(49(40-76)94-66)97-68-58(86)55(83)52(80)42(3) 91-68/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72 ,79)/b35-33+/t42?,44-,45+,46?,47?,48?,49?,51?,52+,53-,54-,55?,56-,57+,58-,59?,60 ?,61?,62+,63+,64+,65-,66-,67+,68+,69-,70-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O[C@H]2OC(C)[C@@H](O)C(O )[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)C CCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 99 Rings 5 Aromatic Rings 0 Rotatable Bonds 49   van der Waals Molecular Volume 1409.17 Topological Polar Surface Area 464.30 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 10.57 Molar Refractivity 373.65