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	LMSP0505CK01
Common Name	-
Systematic Name	Galβ1-3GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1737.9401 (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	C80H143N3O37
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261468
InChIKey	LIIYMROTRWJOKA-SXTPMTAESA-N
InChI	InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52( 93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)68(50(38-88 )114-76)115-79-66(105)72(58(97)48(36-86)111-79)120-75-54(82-43(5)91)71(118-77-63 (102)60(99)55(94)41(3)108-77)69(51(39-89)113-75)116-80-67(106)73(59(98)49(37-87) 112-80)119-74-53(81-42(4)90)70(57(96)47(35-85)109-74)117-78-64(103)61(100)56(95) 46(34-84)110-78/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H, 81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55 +,56-,57+,58-,59-,60?,61-,62+,63-,64?,65?,66?,67?,68+,69+,70+,71+,72-,73-,74-,75 -,76+,77+,78-,79-,80-/m0/s1
SMILES	CC1O[C@@H](O[C@@H]2[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)C5O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O) C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCC CCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 120 Rings 7 Aromatic Rings 0 Rotatable Bonds 52   van der Waals Molecular Volume 1653.71 Topological Polar Surface Area 635.61 Hydrogen Bond Donors 23 Hydrogen Bond Acceptors 37   logP 8.24 Molar Refractivity 438.15