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	LMSP0504AG01
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1680.9186 (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	C78H140N2O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260660
InChIKey	MPYOOFDLWIYBMQ-XIFGTEEQSA-N
InChI	InChI=1S/C78H140N2O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(87)43(80-50( 88)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-103-73-64(101)60(97)66(48(37-84) 110-73)111-77-65(102)69(55(92)46(35-82)107-77)114-72-51(79-42(5)86)68(67(49(38-8 5)109-72)112-74-61(98)57(94)52(89)40(3)104-74)113-78-71(116-75-62(99)58(95)53(90 )41(4)105-75)70(56(93)47(36-83)108-78)115-76-63(100)59(96)54(91)45(34-81)106-76/ h30,32,40-41,43-49,51-78,81-85,87,89-102H,6-29,31,33-39H2,1-5H3,(H,79,86)(H,80,8 8)/b32-30+/t40?,41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,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-/ 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)CCCCCCCCCCCCCCC)[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 116 Rings 7 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1601.96 Topological Polar Surface Area 606.51 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 8.84 Molar Refractivity 424.65