Universal:doxrbcn
doxorubicin(1+)
Default Component
doxrbcn:1
- doxorubicin(1+)
- Charge: 1
- Formula: C27H30NO11
CHEBI:64816
- doxorubicin(1+)
- Type: Small Molecule
- InChiKey: AOJJSUZBOXZQNB-TZSSRYMLSA-O
- View on ChEBI
Properties
- Molecular Mass||g/mol: 544.5272[0], 544.0[1]
- SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1[0,1]
- Names: doxorubicin[0,1], doxorubicin cation[0], (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside[0], Adriamycin[1], 14-hydroxydaunomycin[1], 14-hydroxydaunorubicine[1], Doxorubicin[1], adriamycin[1]
Linkouts
- CHEBI: CHEBI:64816 [0]
- SEED Compound: cpd01151 [1]
- KEGG Compound: C01661 [1]
- MetaCyc Compound: CPD-13973 [1]
- MetaNetX Chemical: MNXM37015 [1]
Alternative Component
doxrbcn:0
- doxorubicin
- Charge: 0
- Formula: C27H29NO11
CHEBI:28748
- doxorubicin
- Type: Small Molecule
- InChiKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
- View on ChEBI
Properties
- Molecular Mass||g/mol: 543.5193[0]
- SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1[0]
- Names: Adriamycin[0], Doxorubicin[0], (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside[0], (1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside[0], 14-hydroxydaunomycin[0], 14-hydroxydaunorubicine[0], doxorubicin[0], DOXORUBICIN[0], (8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione[0], doxorubicinum[0], doxorubicine[0]
Linkouts
- CHEBI: CHEBI:28748 [0]
- KEGG Compound: C01661 [0]
- DrugBank: DB00997 [0]
- KEGG Drug: D03899 [0]
Metabolite in Models
| BiGG ID | Compartment | Charge | Model | Organism | |
|---|---|---|---|---|---|
| BiGG ID | Compartment | Charge | Model | Organism |