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	LMSP0504AA01
Common Name	-
Systematic Name	GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1064.6971 (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	C54H100N2O18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260612
InChIKey	FZMHXGJFJAGPOM-PPINNJPFSA-N
InChI	InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(6 2)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)47(66)50(41(34-59)72-5 3)73-54-49(68)51(45(64)40(33-58)71-54)74-52-43(55-36(3)60)46(65)44(63)39(32-57)7 0-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62) /b30-28+/t37-,38+,39?,40?,41?,43?,44+,45-,46+,47+,48?,49?,50+,51-,52-,53+,54-/m0 /s1
SMILES	CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@H]1[ C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 74 Rings 3 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 1077.98 Topological Polar Surface Area 322.09 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 9.19 Molar Refractivity 285.72