ajmalinium (Q27125884)

CHEBI:58567 (English)

6 October 2016

chemical formula

C₂₀H₂₇N₂O₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC1C2CC3C4C5(CC(C2C5O)[NH+]3C1O)C6=CC=CC=C6N4C

1 reference

CHEBI:58567 (English)

6 October 2016

isomeric SMILES

CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O)C6=CC=CC=C6N4C

1 reference

CHEBI:58567 (English)

InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

6 October 2016

Identifiers

InChI

1 reference

CHEBI:58567 (English)

CJDRUOGAGYHKKD-HEFSZTOGSA-O

6 October 2016

InChIKey

2 references

CHEBI:58567 (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(17R,21alpha)-17,21-Dihydroxyajmalan-4-ium (English)

6 October 2016

2 references

CHEBI:58567 (English)

matched by identifier from

6 October 2016

InChIKey

CJDRUOGAGYHKKD-HEFSZTOGSA-O

163000095

1 reference

matched by identifier from

InChIKey

CJDRUOGAGYHKKD-HEFSZTOGSA-O

ChEBI ID

58567

mapping relation type

2 references

ajmalinium (English)