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secologanin

Properties Image MNX_ID MNXM823 reference chebi:18002 formula C17H24O10 global charge 0 mol weight 388.369 InChIKey CSKKDSFETGLMSB-NRZPKYKESA-N InChI InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 SMILES C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O MNX internals InChI (mnx) InChI=1/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 SMILES (mnx) [C@H:1]1([CH2:11][C@H:14]2[C@@H:12]([CH:15]=[O:19])[C@@H:13]([CH2:17][O:26]=[O:27])[C:16]([O:21]([O:22][OH:24])=[O:23])=[O:20][O:18]2)[CH2:2][C@H:4]([CH2:8][OH:25])[C@@H:7]([CH3:10])[C@H:5]([CH3:9])[C@@H:3]1[CH3:6]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 12 in models (compartimentalized) 2

Similar chemical compounds in external resources

Identifier	Description
CHEBI:18002 chebi:18002 CSKKDSFETGLMSB-NRZPKYKESA-N	secologanin (-)-Secologanin (-)-secologanin 3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE Secologanin methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate
lipidmaps:LMPR0102070002 lipidmapsM:LMPR0102070002 CSKKDSFETGLMSB-NRZPKYKESA-N	Secologanin
kegg.compound:C01852 keggC:C01852 CSKKDSFETGLMSB-NRZPKYKESA-N	Secologanin (-)-Secologanin
seed.compound:cpd01275 seedM:cpd01275 CSKKDSFETGLMSB-NRZPKYKESA-N	Secologanin (-)-Secologanin (-)-secologanin secologanin
metacyc.compound:SECOLOGANIN-CPD metacycM:SECOLOGANIN-CPD CSKKDSFETGLMSB-NRZPKYKESA-N	secologanin (-)-secologanin
hmdb:HMDB0304482 CSKKDSFETGLMSB-NRZPKYKESA-N	secologanin (-)-secologanin 3-Ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylate, methyl ester 3-Ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester 3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylate, methyl ester 3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester METHYL (2S,3R,4S)-2-(BETA-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylATE METHYL (2S,3R,4S)-2-(b-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate METHYL (2S,3R,4S)-2-(b-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid METHYL (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate METHYL (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid Methyl (2S,3R,4S)-4-(formylmethyl)-2-(b-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate Methyl (2S,3R,4S)-4-(formylmethyl)-2-(b-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylic acid Methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate Methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylic acid Secologanin methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
chebi:15070 chebi:18500 chebi:45549 chebi:9076 keggC:M_C01852 seedM:M_cpd01275	secondary/obsolete/fantasy identifier