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	LMSP0505CO01
Common Name	-
Systematic Name	Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	2281.1200 (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	C100H176N4O53
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261492
InChIKey	ZSICDSZIVPYLPB-LGKOQOSXSA-N
InChI	InChI=1S/C100H176N4O53/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(117)48(104- 60(118)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-138-94-78(133)75(130)86(58(4 2-113)148-94)153-99-79(134)87(66(121)52(36-107)144-99)154-92-62(102-46(4)115)72( 127)85(57(41-112)146-92)152-100-82(137)90(155-93-63(103-47(5)116)71(126)84(56(40 -111)147-93)151-98-81(136)89(68(123)54(38-109)143-98)157-96-77(132)74(129)65(120 )51(35-106)141-96)69(124)59(149-100)44-139-91-61(101-45(3)114)70(125)83(55(39-11 0)145-91)150-97-80(135)88(67(122)53(37-108)142-97)156-95-76(131)73(128)64(119)50 (34-105)140-95/h30,32,48-59,61-100,105-113,117,119-137H,6-29,31,33-44H2,1-5H3,(H ,101,114)(H,102,115)(H,103,116)(H,104,118)/b32-30+/t48-,49+,50?,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-,93-,94+,95-, 96?,97-,98-,99-,100-/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 CCCCCCC)[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 157 Rings 10 Aromatic Rings 0 Rotatable Bonds 63   van der Waals Molecular Volume 2111.63 Topological Polar Surface Area 908.37 Hydrogen Bond Donors 33 Hydrogen Bond Acceptors 53   logP 6.26 Molar Refractivity 558.70