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CHEBI:231249 - PBD dimer
| Formula | C42H39N5O7 |
| Net Charge | 0 |
| Average Mass | 725.802 |
| Monoisotopic Mass | 725.28495 |
| SMILES | COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1 |
| InChI | InChI=1S/C42H39N5O7/c1-50-32-11-7-26(8-12-32)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-4-13-53-39-19-35-33(17-37(39)51-2)41(48)46-23-27(15-30(46)21-44-35)25-5-9-29(43)10-6-25/h5-12,17-24,30-31H,4,13-16,43H2,1-3H3/t30-,31-/m0/s1 |
| InChIKey | OMRPLUKQNWNZAV-CONSDPRKSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | feces (BTO:0000440) | MetaboLights (MTBLS9100) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| PBD dimer (CHEBI:231249) is a pyrrolobenzodiazepine (CHEBI:131437) |
| IUPAC Name |
|---|
| (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |