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CHEBI:84952 - 7-demethylmitomycin B(2−)

ChEBI IDCHEBI:84952
ChEBI Name7-demethylmitomycin B(2−)
Stars
ASCII Name7-demethylmitomycin B(2-)
DefinitionA phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified9 January 2023
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC15H15N3O6
Net Charge-2
Average Mass333.300
Monoisotopic Mass333.09718
SMILES[H][C@]12N(C)[C@@]1([H])CN1C3=C(C(=O)C([O-])=C(C)C3=O)[C-](COC(N)=O)[C@]12O
InChIInChI=1S/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/q-1/p-1/t7-,13-,15+,17?/m0/s1
InChIKeyLQVPZGHBDFKRML-LGRCCZASSA-M
ChEBI Ontology
Outgoing Relation(s)
7-demethylmitomycin B(2−) (CHEBI:84952) is a phenolate anion (CHEBI:50525)
7-demethylmitomycin B(2−) (CHEBI:84952) is conjugate base of 7-demethylmitomycin B(1−) (CHEBI:84591)
Incoming Relation(s)
7-demethylmitomycin B(1−) (CHEBI:84591) is conjugate acid of 7-demethylmitomycin B(2−) (CHEBI:84952)
IUPAC Name 
(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6,8a-dihydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-id-6-olate
Synonyms  Source
7-hydroxymitomycin B(2−)ChEBI
7-demethylmitomycin B dianionChEBI
6-hydroxymitomycin B(2−)ChEBI
UniProt Name  Source
6-demethylmitomycin BUniProt