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	LMSP0504AG02
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1708.9499 (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	C80H144N2O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260661
InChIKey	FEWFLSKWEWAFPE-PGZVEFEQSA-N
InChI	InChI=1S/C80H144N2O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(90)82- 45(46(89)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-105-75-66(103)62(99)68(50( 39-86)112-75)113-79-67(104)71(57(94)48(37-84)109-79)116-74-53(81-44(5)88)70(69(5 1(40-87)111-74)114-76-63(100)59(96)54(91)42(3)106-76)115-80-73(118-77-64(101)60( 97)55(92)43(4)107-77)72(58(95)49(38-85)110-80)117-78-65(102)61(98)56(93)47(36-83 )108-78/h32,34,42-43,45-51,53-80,83-87,89,91-104H,6-31,33,35-41H2,1-5H3,(H,81,88 )(H,82,90)/b34-32+/t42?,43?,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	CC(=O)NC1[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]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[ C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC) [C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 118 Rings 7 Aromatic Rings 0 Rotatable Bonds 52   van der Waals Molecular Volume 1636.56 Topological Polar Surface Area 606.51 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 9.62 Molar Refractivity 433.88