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CHEBI:84590 - mitomycin B(1−)

Default Structure
ChEBI IDCHEBI:84590
ChEBI Namemitomycin B(1−)
Stars
ASCII Namemitomycin B(1-)
DefinitionAn organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified13 April 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC16H18N3O6
Net Charge-1
Average Mass348.335
Monoisotopic Mass348.12011
SMILES[H][C@]12N(C)[C@@]1([H])CN1C3=C(C(=O)C(OC)=C(C)C3=O)[C-](COC(N)=O)[C@]12O
InChIInChI=1S/C16H18N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h8,14,23H,4-5H2,1-3H3,(H2,17,22)/q-1/t8-,14-,16+,18?/m0/s1
InChIKeyXZHLAASMHPDMBP-LREIXMIKSA-N
ChEBI Ontology
Outgoing Relation(s)
mitomycin B(1−) (CHEBI:84590) is a organic anion (CHEBI:25696)
mitomycin B(1−) (CHEBI:84590) is conjugate base of mitomycin B (CHEBI:85416)
Incoming Relation(s)
mitomycin B (CHEBI:85416) is conjugate acid of mitomycin B(1−) (CHEBI:84590)
IUPAC Name 
(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-8a-hydroxy-6-methoxy-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-ide
UniProt Name  Source
mitomycin BUniProt
Manual XrefsDatabases
CPD-17521MetaCyc
Citations