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	LMSP0504AF02
Common Name	-
Systematic Name	GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1603.9185 (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	C76H137N3O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260653
InChIKey	LDKKJVMHRJQOCV-OCSNXZPWSA-N
InChI	InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79- 45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)66(51(4 0-84)106-73)107-75-65(99)68(58(92)49(38-82)104-75)109-72-54(78-44(5)86)67(57(91) 48(37-81)103-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(59(93)50(39-83 )105-76)110-71-53(77-43(4)85)60(94)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,8 0-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,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-/m0/s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@ H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)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)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 111 Rings 6 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1552.92 Topological Polar Surface Area 554.39 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 9.48 Molar Refractivity 411.70