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CHEBI:74030 - 3'-N-debenzoyl-2'-deoxytaxol
| Formula | C40H47NO12 |
| Net Charge | 0 |
| Average Mass | 733.811 |
| Monoisotopic Mass | 733.30983 |
| SMILES | CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)C[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
| InChI | InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 |
| InChIKey | YNAFMBLTFSPCAE-ZPROQBANSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) has functional parent 3'-N-debenzoyltaxol (CHEBI:63862) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) has role metabolite (CHEBI:25212) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) is a acetate ester (CHEBI:47622) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) is a primary amino compound (CHEBI:50994) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) is a taxane diterpenoid (CHEBI:50367) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) is a tetracyclic diterpenoid (CHEBI:52557) |
| 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) is conjugate base of 3'-N-debenzoyl-2'-deoxytaxol(1+) (CHEBI:79186) |
| Incoming Relation(s) |
| 3'-N-debenzoyl-2'-deoxytaxol(1+) (CHEBI:79186) is conjugate acid of 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) |
| IUPAC Name |
|---|
| (2α,3ξ,5β,7β,10β,13α)-4,10-bis(acetyloxy)-13-{[(3R)-3-amino-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate |
| Synonyms | Source |
|---|---|
| beta-Phenylalanoyl baccatin III | KEGG COMPOUND |
| 13-O-beta-Phenylalanoylbaccatin III | KEGG COMPOUND |