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	LMSP0504AC02
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1400.8392 (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	C68H124N2O27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260629
InChIKey	MSQGWEMFOCLLBD-RLCJVFCTSA-N
InChI	InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-4 2(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)55(83)60(46(37- 73)93-65)94-68-59(87)63(52(80)45(36-72)91-68)97-64-49(69-41(4)75)62(96-67-57(85) 54(82)51(79)44(35-71)90-67)61(47(38-74)92-64)95-66-56(84)53(81)50(78)40(3)89-66/ h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b 33-31+/t40?,42-,43+,44?,45?,46?,47?,49?,50+,51-,52-,53?,54-,55+,56-,57?,58?,59?, 60+,61+,62+,63-,64-,65+,66+,67-,68-/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 CCCCCCCCCCCCCCCC)[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 97 Rings 5 Aromatic Rings 0 Rotatable Bonds 47   van der Waals Molecular Volume 1374.57 Topological Polar Surface Area 464.30 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 9.79 Molar Refractivity 364.41