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	LMSP0505CO02
Common Name	-
Systematic Name	Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	2309.1513 (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	C102H180N4O53
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261493
InChIKey	WLJSUISOTRQIPI-KWQDRLKASA-N
InChI	InChI=1S/C102H180N4O53/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-62(120)1 06-50(51(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-140-96-80(135)77(132)8 8(60(44-115)150-96)155-101-81(136)89(68(123)54(38-109)146-101)156-94-64(104-48(4 )117)74(129)87(59(43-114)148-94)154-102-84(139)92(157-95-65(105-49(5)118)73(128) 86(58(42-113)149-95)153-100-83(138)91(70(125)56(40-111)145-100)159-98-79(134)76( 131)67(122)53(37-108)143-98)71(126)61(151-102)46-141-93-63(103-47(3)116)72(127)8 5(57(41-112)147-93)152-99-82(137)90(69(124)55(39-110)144-99)158-97-78(133)75(130 )66(121)52(36-107)142-97/h32,34,50-61,63-102,107-115,119,121-139H,6-31,33,35-46H 2,1-5H3,(H,103,116)(H,104,117)(H,105,118)(H,106,120)/b34-32+/t50-,51+,52?,53?,54 ?,55?,56?,57?,58?,59?,60?,61?,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-,93+,94-,95 -,96+,97-,98?,99-,100-,101-,102-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2[C@H](O)C(CO[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](O)C5O)C4O)[C@@H](O)C3NC(C)=O)O[C@H](O[C@H]3C(CO) O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCC CCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)C2O)OC(CO) [C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2O)[C@H] 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 2146.23 Topological Polar Surface Area 908.37 Hydrogen Bond Donors 33 Hydrogen Bond Acceptors 53   logP 7.04 Molar Refractivity 567.93