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	LMSP0502AE04
Common Name	-
Systematic Name	Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1472.8967 (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	C72H132N2O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260199
InChIKey	XTZHNLNSGFIJRD-FMRHMWRVSA-N
InChI	InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-3 7-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)58(8 7)64(50(41-78)97-69)99-71-62(91)59(88)65(51(42-79)98-71)100-72-63(92)67(56(85)49 (40-77)96-72)102-68-53(73-44(3)80)66(55(84)48(39-76)94-68)101-70-60(89)57(86)54( 83)47(38-75)95-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73 ,80)(H,74,82)/b36-34+/t45-,46+,47?,48?,49?,50?,51?,53?,54-,55-,56-,57-,58+,59+,6 0?,61?,62?,63?,64+,65-,66+,67-,68-,69+,70-,71-,72?/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]1C (O)[C@H](O[C@@H]2[C@H](O)C(O)[C@@H](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O )CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 102 Rings 5 Aromatic Rings 0 Rotatable Bonds 52   van der Waals Molecular Volume 1452.56 Topological Polar Surface Area 484.53 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 10.61 Molar Refractivity 384.78