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cucurbitacin I 2-O-beta-D-glucopyranoside

Properties

Image

Occurences in reactions

MNX_ID

MNXM104112

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₆H₅₂O₁₂

charge

mass

676.34588

reference

chebi:68917

InChIKey

LIIOJBIJVPGVGO-JZZAZZIQSA-N

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

SMILES

CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:68917 chebi:68917	cucurbitacin I 2-O-beta-D-glucopyranoside (4R,9beta,16alpha,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 beta-D-glucopyranoside
hmdb:HMDB0035701	Cucurbitacin I 2-glucoside 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione Cucurbitacin I 2-O-beta-D-glucopyranoside
CHEBI:176287 chebi:176287	Cucurbitacin I 2-glucoside 17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
hmdb:HMDB35701	secondary/obsolete/fantasy identifier