(Q27125121)

strictosidine aglycone cation (English)

6 October 2016

chemical formula

C₂₁H₂₅N₂O₄⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC(=O)C1=COC(C(C1CC2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O

1 reference

strictosidine aglycone cation (English)

6 October 2016

isomeric SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O

1 reference

strictosidine aglycone cation (English)

InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

strictosidine aglycone cation (English)

HXLWDALZXJIPSY-LPIRWUFSSA-O

6 October 2016

InChIKey

2 references

strictosidine aglycone cation (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1S)-1-{[(2R,3R,4S)-2-Hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium (English)

6 October 2016

1 reference

strictosidine aglycone cation (English)

6 October 2016

ChEBI ID

58012

mapping relation type

1 reference