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	LMSP0504AA02
Common Name	-
Systematic Name	GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1092.7284 (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	C56H104N2O18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260613
InChIKey	FPSVYYGGBZTSOO-VKKYLSQJSA-N
InChI	InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-3 9(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)49(68)52(43(36-6 1)74-55)75-56-51(70)53(47(66)42(35-60)73-56)76-54-45(57-38(3)62)48(67)46(65)41(3 4-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H, 58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46+,47-,48+,49+,50?,51?,52+,53-,54-,55+, 56-/m0/s1
SMILES	CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@H]1[ C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1C O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 76 Rings 3 Aromatic Rings 0 Rotatable Bonds 42   van der Waals Molecular Volume 1112.58 Topological Polar Surface Area 322.09 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 9.97 Molar Refractivity 294.95