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	LMSP0507AA06
Common Name	-
Systematic Name	Manα1-3Manβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1163.8271 (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	C62H117NO18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem Compound ID (CID)	44261945
InChIKey	JMENXJYBCQFIRK-JXZSQMSESA-N
InChI	InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32- 34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60- 56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53 (71)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,( H,63,68)/b39-37+/t45-,46+,47?,48?,49?,51+,52+,53-,54+,55?,56?,57?,58+,59-,60+,61 ?,62-/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[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC CCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 81 Rings 3 Aromatic Rings 0 Rotatable Bonds 49   van der Waals Molecular Volume 1208.02 Topological Polar Surface Area 313.22 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 12.94 Molar Refractivity 320.29