(Q27125824)

3-hydroxy-16-methoxy-2,3-dihydrotabersonine (English)

6 October 2016

chemical formula

C₂₂H₂₉N₂O₄⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC12CC(C3C4(C1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O

1 reference

3-hydroxy-16-methoxy-2,3-dihydrotabersonine (English)

6 October 2016

isomeric SMILES

CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O

1 reference

3-hydroxy-16-methoxy-2,3-dihydrotabersonine (English)

InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

3-hydroxy-16-methoxy-2,3-dihydrotabersonine (English)

MLIQIRKAHMVCDD-MMGCJVFTSA-O

6 October 2016

InChIKey

2 references

3-hydroxy-16-methoxy-2,3-dihydrotabersonine (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (English)

6 October 2016

1 reference

3-hydroxy-16-methoxy-2,3-dihydrotabersonine (English)

6 October 2016

ChEBI ID

58485

mapping relation type

1 reference