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	LMSP0508AA07
Common Name	-
Systematic Name	GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1174.8067 (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	C62H114N2O18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GlcNAcβ1-4Manβ1-4Glc- (Arthro series) [SP0508]
PubChem Compound ID (CID)	44261954
InChIKey	FTTSKPNEBSLOLQ-XOVUVBPHSA-N
InChI	InChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3 5-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(7 5)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)6 8)53(72)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35 ,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47?,48?,49?,51?,52+ ,53+,54+,55+,56?,57?,58+,59+,60-,61+,62-/m0/s1
SMILES	CC(=O)NC1[C@@H](O)[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\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2C O)OC1CO
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 82 Rings 3 Aromatic Rings 0 Rotatable Bonds 47   van der Waals Molecular Volume 1213.74 Topological Polar Surface Area 322.09 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 12.08 Molar Refractivity 322.56