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	LMSP0509AA06
Common Name	-
Systematic Name	Galα1-4Galβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1001.7742 (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	C56H107NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Gal- (Gala series) [SP0509]
PubChem Compound ID (CID)	44261961
InChIKey	IQRQEGPSHLXODZ-WQTYARMUSA-N
InChI	InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32- 34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55- 53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-4 7,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46?,47?,49 -,50-,51+,52?,53?,54-,55+,56?/m0/s1
SMILES	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H ](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 70 Rings 2 Aromatic Rings 0 Rotatable Bonds 46   van der Waals Molecular Volume 1072.63 Topological Polar Surface Area 232.00 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 13   logP 13.40 Molar Refractivity 284.60