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	LMSP0505DI08
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	1307.8693 (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	C68H125NO22
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261627
InChIKey	MCTOVSMIKKSDRY-ACMFUBRBSA-N
InChI	InChI=1S/C68H125NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33 -35-37-39-41-52(74)69-47(48(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-84-65 -61(83)58(80)62(51(44-72)88-65)89-68-64(91-66-59(81)56(78)53(75)46(3)85-66)63(55 (77)50(43-71)87-68)90-67-60(82)57(79)54(76)49(42-70)86-67/h18-19,38,40,46-51,53- 68,70-73,75-83H,4-17,20-37,39,41-45H2,1-3H3,(H,69,74)/b19-18-,40-38+/t46?,47-,48 +,49?,50?,51?,53+,54-,55-,56?,57-,58+,59-,60?,61?,62+,63-,64?,65+,66+,67?,68-/m0 /s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C @H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCC CCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 91 Rings 4 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1331.98 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 22   logP 13.00 Molar Refractivity 353.98