Cucurbitacin I 2-O-β-D-glucopyranoside

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Systematic / IUPAC Name: (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

ID: Reference8175

Other Names: (4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl β-D-glucopyranoside;
Cucurbitacin I 2-O-β-D-glucopyranoside;
Cucurbitacine-I-glucoside;
(4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl β-D-glucopyranoside;
19-Nor-9-β,10-α-lanosta-1,5,23-triene-3,11,22-trione, 2-(β-D-glucopyranosyloxy)-9-methyl-16,20,25-trihydroxy-

Formula: C36H52O12

Spectral Data

Cucurbitacin I 2-O-β-D-glucopyranoside mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 8/24/2018 7:00:16 AM
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Identificators

InChI InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
InChI Key LIIOJBIJVPGVGO-JZZAZZIQSA-N
Canonical SMILES CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
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Other Names (4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl β-D-glucopyranoside;
Cucurbitacin I 2-O-β-D-glucopyranoside;
Cucurbitacine-I-glucoside;
(4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl β-D-glucopyranoside;
19-Nor-9-β,10-α-lanosta-1,5,23-triene-3,11,22-trione, 2-(β-D-glucopyranosyloxy)-9-methyl-16,20,25-trihydroxy-

In Other Databases

ChEMBL CHEMBL1765380
ChemIDPlus 029803949
PubChem 6441519
ChEBI CHEBI:68917
ChemSpider 4945672