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CHEBI:146146 - (1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-dien-15-ium

ChEBI IDCHEBI:146146
ChEBI Name(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-dien-15-ium
Stars
ASCII Name(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium
DefinitionA secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412.
Last Modified24 March 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC18H25N2O2
Net Charge+1
Average Mass301.410
Monoisotopic Mass301.19105
SMILES[H][C@]12C=C(CCC1=O)C[C@H]1C[NH2+][C@H](CN1)CC1=C[C@@]2([H])C(=O)CC1
InChIInChI=1S/C18H24N2O2/c21-17-3-1-11-5-13-9-20-14(10-19-13)6-12-2-4-18(22)16(8-12)15(17)7-11/h7-8,13-16,19-20H,1-6,9-10H2/p+1/t13-,14-,15+,16+/m0/s1
InChIKeyTYXGLUBBUSNWRI-CAOSSQGBSA-O
ChEBI Ontology
Outgoing Relation(s)
(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-dien-15-ium (CHEBI:146146) has functional parent herquline A(1+) (CHEBI:145880)
(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-dien-15-ium (CHEBI:146146) is a secondary ammonium ion (CHEBI:137419)
(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-dien-15-ium (CHEBI:146146) is conjugate acid of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione (CHEBI:147303)
Incoming Relation(s)
(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione (CHEBI:147303) is conjugate base of (1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-dien-15-ium (CHEBI:146146)
IUPAC Name 
(1S,7R,8R,14S)-6,9-dioxo-17-aza-15-azoniatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene
UniProt Name  Source
(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dioneUniProt
Citations