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	LMSP0506AH02
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/18:0)
Synonyms	-
Exact Mass	2026.0722 (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	C92H163N5O43
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261869
InChIKey	MTYJAAKKEMEPLY-YKVNBWJGSA-N
InChI	InChI=1S/C92H163N5O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(110)97 -50(51(109)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-125-89-75(121)73(119)81 (57(42-103)132-89)137-92-78(124)84(140-91-77(123)83(68(114)55(40-101)130-91)139- 88-64(96-49(6)108)82(67(113)54(39-100)129-88)138-87-62(94-47(4)106)71(117)66(112 )53(38-99)128-87)69(115)59(134-92)45-126-85-63(95-48(5)107)72(118)79(56(41-102)1 31-85)136-90-76(122)74(120)80(58(43-104)133-90)135-86-61(93-46(3)105)70(116)65(1 11)52(37-98)127-86/h33,35,50-59,61-92,98-104,109,111-124H,7-32,34,36-45H2,1-6H3, (H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,110)/b35-33+/t50-,51+,52?,53?,54?, 55?,56?,57?,58?,59?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75?, 76?,77?,78?,79+,80-,81+,82+,83-,84-,85+,86-,87?,88-,89+,90-,91?,92-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C @@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@ H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C @H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O )/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 140 Rings 8 Aromatic Rings 0 Rotatable Bonds 60   van der Waals Molecular Volume 1918.41 Topological Polar Surface Area 754.80 Hydrogen Bond Donors 27 Hydrogen Bond Acceptors 43   logP 8.10 Molar Refractivity 508.16