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2,3-Secoporrigenin

PropertiesImage
MNX_IDMNXM116360 Image of MNXM116360
referencechebi:172691
formulaC27H40O6
global charge0
mol weight460.611
InChIKeyOTCSBULKTTUVHL-XXSKBKDCSA-N
InChIInChI=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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H]5OC(=O)C[C@H]5[C@](C)(CC(=O)O)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM116360
SMILES (mnx)[CH3:1][C@@H:14]1[CH2:5][CH2:8][C@@:27]2([C@@H:15]([CH3:2])[C@H:24]3[C@H:21]([CH2:10][C@H:18]4[C@@H:16]5[CH2:9][C@@H:20]6[C@@H:19]([CH2:11][C:23](=[O:30])[O:32]6)[C@:26]([CH3:4])([CH2:12][C:22](=[O:28])[OH:29])[C@H:17]5[CH2:6][CH2:7][C@@:25]43[CH3:3])[O:33]2)[O:31][CH2:13]1
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:172691
chebi:172691
OTCSBULKTTUVHL-XXSKBKDCSA-N 		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
OTCSBULKTTUVHL-UHFFFAOYSA-N 		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