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	LMSP0505CH03
Common Name	-
Systematic Name	Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	2305.1928 (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	C104H184N4O51
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261446
InChIKey	ORTROHHTPQKUQJ-XZMZCCSRSA-N
InChI	InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-6 4(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-82(136) 78(132)87(61(45-114)150-98)152-103-84(138)94(73(127)58(42-111)145-103)159-97-67( 107-53(7)119)91(156-100-80(134)76(130)69(123)50(4)142-100)89(63(47-116)149-97)15 4-104-85(139)92(71(125)59(43-112)146-104)157-95-65(105-51(5)117)74(128)86(60(44- 113)147-95)151-102-83(137)93(72(126)57(41-110)144-102)158-96-66(106-52(6)118)90( 155-99-79(133)75(129)68(122)49(3)141-99)88(62(46-115)148-96)153-101-81(135)77(13 1)70(124)56(40-109)143-101/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,3 7,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49?,50?,54 -,55+,56?,57?,58?,59?,60?,61?,62?,63?,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-,93-,94-,95 -,96-,97-,98+,99+,100+,101-,102-,103-,104-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H ]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4 O)[C@H](O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[ C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C 1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 159 Rings 10 Aromatic Rings 0 Rotatable Bonds 65   van der Waals Molecular Volume 2163.25 Topological Polar Surface Area 867.91 Hydrogen Bond Donors 31 Hydrogen Bond Acceptors 51   logP 9.31 Molar Refractivity 573.36