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	LMSP0506AD03
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1485.8919 (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	C72H131N3O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261862
InChIKey	LXQHLJFBIKRCMJ-UACRGVRNSA-N
InChI	InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(8 4)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)64( 51(41-80)99-70)100-71-63(93)67(58(88)50(40-79)97-71)103-72-62(92)66(57(87)49(39- 78)98-72)102-69-54(74-44(4)82)65(56(86)48(38-77)96-69)101-68-53(73-43(3)81)59(89 )55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,( H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,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?/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)[C@@H](O)C(CO)O[C@H]1O[C@ H]1[C@@H](O)C(CO)O[C@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H ](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 103 Rings 5 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1460.92 Topological Polar Surface Area 493.40 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 9.97 Molar Refractivity 387.15