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secologanin

PropertiesImage
MNX_IDMNXM823 Image of MNXM823
referencechebi:18002
formulaC17H24O10
global charge0
mol weight388.369
InChIKeyCSKKDSFETGLMSB-NRZPKYKESA-N
InChIInChI=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
SMILESC=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 Image of MNXM823
SMILES (mnx)[CH2:1]=[CH:3][C@@H:8]1[C@H:9]([CH2:4][CH:5]=[O:18])[C:10]([C:15](=[O:23])[O:24][CH3:2])=[CH:7][O:25][C@H:16]1[O:27][C@H:17]1[C@H:14]([OH:22])[C@@H:13]([OH:21])[C@H:12]([OH:20])[C@@H:11]([CH2:6][OH:19])[O:26]1
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
IdentifierDescription

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