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cucurbitacin I 2-O-beta-D-glucopyranoside

PropertiesImage
MNX_IDMNXM104112 Image of MNXM104112
referencechebi:68917
formulaC36H52O12
global charge0
mol weight676.8
InChIKeyLIIOJBIJVPGVGO-JZZAZZIQSA-N
InChIInChI=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
SMILESCC(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
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM104112
SMILES (mnx)[CH3:1][C:31]([CH3:2])(/[CH:12]=[CH:11]/[C:23]([C@@:36]([CH3:8])([C@H:28]1[C@H:19]([OH:38])[CH2:14][C@@:33]2([CH3:5])[C@@H:22]3[CH2:10][CH:9]=[C:17]4[C@@H:18]([CH:13]=[C:20]([O:47][C@H:30]5[C@H:27]([OH:43])[C@@H:26]([OH:42])[C@H:25]([OH:41])[C@@H:21]([CH2:16][OH:37])[O:48]5)[C:29](=[O:44])[C:32]4([CH3:3])[CH3:4])[C@:35]3([CH3:7])[C:24](=[O:40])[CH2:15][C@:34]12[CH3:6])[OH:46])=[O:39])[OH:45]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:68917
chebi:68917
LIIOJBIJVPGVGO-JZZAZZIQSA-N 		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
LIIOJBIJVPGVGO-VAWYXSNFSA-N 		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
LIIOJBIJVPGVGO-VAWYXSNFSA-N 		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

metacyc.compound:CPD-26245
metacycM:CPD-26245
LIIOJBIJVPGVGO-JZZAZZIQSA-N 		cucurbitacin I 2-O-beta-D-glucopyranoside

hmdb:HMDB35701 		secondary/obsolete/fantasy identifier