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	LMSP0502AL05
Common Name	-
Systematic Name	Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms	-
Exact Mass	1297.8486 (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	C66H123NO23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260256
InChIKey	QJOBHXKKCQGWPX-MLJMEGKDSA-N
InChI	InChI=1S/C66H123NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34- 36-38-50(73)67-44(45(72)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-83-63-57(80) 54(77)60(48(41-70)86-63)88-65-58(81)55(78)61(49(42-71)87-65)89-66-59(82)62(52(75 )47(40-69)85-66)90-64-56(79)53(76)51(74)46(39-68)84-64/h35,37,44-49,51-66,68-72, 74-82H,3-34,36,38-43H2,1-2H3,(H,67,73)/b37-35+/t44-,45+,46?,47?,48?,49?,51-,52-, 53-,54+,55+,56?,57?,58?,59?,60+,61-,62-,63+,64?,65-,66?/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]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O) C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 90 Rings 4 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1308.81 Topological Polar Surface Area 394.44 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 11.71 Molar Refractivity 346.74