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	LMSP0503AB07
Common Name	-
Systematic Name	Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1336.8595 (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	C68H124N2O23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260498
InChIKey	HVSCPOORNCFFOM-NTKIPGNQSA-N
InChI	InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3 5-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(8 4)57(81)63(50(42-73)89-66)92-68-61(85)58(82)62(51(43-74)90-68)91-65-53(69-45(3)7 5)64(55(79)49(41-72)87-65)93-67-59(83)56(80)54(78)48(40-71)88-67/h18-19,36,38,46 -51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18- ,38-36+/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	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1[ C@H](O)C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCC CC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC1CO
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 93 Rings 4 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1349.13 Topological Polar Surface Area 403.31 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 11.62 Molar Refractivity 358.24