4a-(α-D-Glucopyranosyloxy)-2,3,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-5-tetraphenyl 2-thio-α-D-glucopyranoside
4a-(α-D-Glucopyranosyloxy)-2,3,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-5-tetraphenyl 2-thio-α-D-glucopyranoside Structure
Systematic / IUPAC Name: 5-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
ID: Reference8071
Other Names: Benz[a]anthracene-1,7,12(2H)-trione, 4a-(α-D-glucopyranosyloxy)-3,4,4a,12b-tetrahydro-2,3,8,12b-tetrahydroxy-3-methyl-5-[(2-thio-α-D-glucopyranosyl)oxy]-
Formula: C31H36O18S
Spectral Data
4a-(α-D-Glucopyranosyloxy)-2,3,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-5-tetraphenyl 2-thio-α-D-glucopyranoside mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 162 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/14/2018 9:37:51 AM |
Identificators
| InChI | InChI=1S/C31H36O18S/c1-29(44)8-30(49-27-23(41)21(39)19(37)12(6-32)46-27)14(48-28-24(50)22(40)20(38)13(7-33)47-28)5-10-16(31(30,45)26(43)25(29)42)18(36)9-3-2-4-11(34)15(9)17(10)35/h2-5,12-13,19-25,27-28,32-34,37-42,44-45,50H,6-8H2,1H3/t12-,13-,19-,20-,21+,22+,23-,24-,25?,27-,28-,29?,30?,31?/m1/s1 |
| InChI Key | GTNPVPDWWGQDMU-QMMNKCGOSA-N |
| Canonical SMILES | CC1(CC2(C(=CC3=C(C2(C(=O)C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)OC5C(C(C(C(O5)CO)O)O)S)OC6C(C(C(C(O6)CO)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | Benz[a]anthracene-1,7,12(2H)-trione, 4a-(α-D-glucopyranosyloxy)-3,4,4a,12b-tetrahydro-2,3,8,12b-tetrahydroxy-3-methyl-5-[(2-thio-α-D-glucopyranosyl)oxy]- |