(Q27125039)

Tabersonine (English)

6 October 2016

chemical formula

C₂₁H₂₅N₂O₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC12CC(=C3C4(C1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

1 reference

Tabersonine (English)

6 October 2016

isomeric SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

1 reference

Tabersonine (English)

InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1

6 October 2016

Identifiers

InChI

1 reference

Tabersonine (English)

FNGGIPWAZSFKCN-ACRUOGEOSA-O

6 October 2016

InChIKey

2 references

Tabersonine (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(5alpha,12beta,19alpha)-3-(Methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium (English)

6 October 2016

1 reference

Tabersonine (English)

6 October 2016

ChEBI ID

57893

mapping relation type

1 reference