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	LMSP0502AO08
Common Name	-
Systematic Name	Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	1323.8642 (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	C68H125NO23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260283
InChIKey	NQHUBFHZLCOVIG-LWULZDSTSA-N
InChI	InChI=1S/C68H125NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32- 34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65- 59(82)56(79)62(50(43-72)88-65)90-67-60(83)57(80)63(51(44-73)89-67)91-68-61(84)64 (54(77)49(42-71)87-68)92-66-58(81)55(78)53(76)48(41-70)86-66/h17-18,37,39,46-51, 53-68,70-74,76-84H,3-16,19-36,38,40-45H2,1-2H3,(H,69,75)/b18-17-,39-37+/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	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 92 Rings 4 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1340.77 Topological Polar Surface Area 394.44 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 12.26 Molar Refractivity 355.88