(Q27105501)

4,21-Dehydrocorynantheine aldehyde (English)

5 October 2016

chemical formula

C₂₁H₂₃N₂O₃⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC(=O)C(=CO)C1CC2C3=C(CC[N+]2=CC1C=C)C4=CC=CC=C4N3

1 reference

4,21-Dehydrocorynantheine aldehyde (English)

5 October 2016

isomeric SMILES

COC(=O)/C(=C\O)/[C@H]1C[C@H]2C3=C(CC[N+]2=C[C@@H]1C=C)C4=CC=CC=C4N3

1 reference

4,21-Dehydrocorynantheine aldehyde (English)

InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1

5 October 2016

Identifiers

InChI

1 reference

4,21-Dehydrocorynantheine aldehyde (English)

ALAYFJAHDKALQW-AXHNFQJDSA-O

5 October 2016

InChIKey

2 references

4,21-Dehydrocorynantheine aldehyde (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4,21-Dehydrocorynantheine aldehyde (English)

5 October 2016

1 reference

(16Z)-16-(Hydroxymethylene)-17-methoxy-17-oxo-4,21-didehydrocoryn-18-en-4-ium (English)

5 October 2016

1 reference

4,21-Dehydrocorynantheine aldehyde (English)

5 October 2016

ChEBI ID

1737

mapping relation type

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

4,21-Dehydrocorynantheine aldehyde (English)

5 October 2016

1 reference

1 reference

DSSTOX compound identifier

0 references

1 reference

4,21-Dehydrocorynantheine aldehyde (English)