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2,3-Secoporrigenin

Properties

Image

Occurences in reactions

MNX_ID

MNXM116360

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

formula

C₂₇H₄₀O₆

charge

mass

460.28249

reference

chebi:172691

InChIKey

OTCSBULKTTUVHL-XXSKBKDCSA-N

InChI

InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,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]5OC(=O)C[C@H]5[C@](C)(CC(=O)O)[C@H]4CC[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:172691 chebi:172691	2,3-Secoporrigenin 2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,18R)-5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl]acetic acid
hmdb:HMDB0030909	2,3-Secoporrigenin 2-{5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecane]-13'-yl}acetate 2-{5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecane]-13'-yl}acetic acid 5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecane]-13'-ylacetic acid
hmdb:HMDB30909	secondary/obsolete/fantasy identifier