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12-Ketoporrigenin

Properties

Image

Occurences in reactions

MNX_ID

MNXM116136

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

formula

C₂₇H₄₂O₅

charge

mass

446.30322

reference

chebi:175573

InChIKey

AEDBOXCTQDATMF-FBGJJBNLSA-N

InChI

InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25-,26-,27-/m1/s1

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:175573 chebi:175573	12-Ketoporrigenin (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
hmdb:HMDB0031079	12-Ketoporrigenin 16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
hmdb:HMDB31079	secondary/obsolete/fantasy identifier