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	LMSP0505CH02
Common Name	-
Systematic Name	Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	2277.1615 (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	C102H180N4O51
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261445
InChIKey	AXCZQKWEAIRTFS-KZTDOHLXSA-N
InChI	InChI=1S/C102H180N4O51/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(119) 106-52(53(118)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-138-96-80(134)76(130 )85(59(43-112)148-96)150-101-82(136)92(71(125)56(40-109)143-101)157-95-65(105-51 (7)117)89(154-98-78(132)74(128)67(121)48(4)140-98)87(61(45-114)147-95)152-102-83 (137)90(69(123)57(41-110)144-102)155-93-63(103-49(5)115)72(126)84(58(42-111)145- 93)149-100-81(135)91(70(124)55(39-108)142-100)156-94-64(104-50(6)116)88(153-97-7 7(131)73(127)66(120)47(3)139-97)86(60(44-113)146-94)151-99-79(133)75(129)68(122) 54(38-107)141-99/h34,36,47-48,52-61,63-102,107-114,118,120-137H,8-33,35,37-46H2, 1-7H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b36-34+/t47?,48?,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]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)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 157 Rings 10 Aromatic Rings 0 Rotatable Bonds 63   van der Waals Molecular Volume 2128.65 Topological Polar Surface Area 867.91 Hydrogen Bond Donors 31 Hydrogen Bond Acceptors 51   logP 8.53 Molar Refractivity 564.13