CHEBI:63862 - 3'-N-debenzoyltaxol

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ChEBI Name 3'-N-debenzoyltaxol
ChEBI ASCII Name 3'-N-debenzoyltaxol
Definition A taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
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Formula C40H47NO13
Net Charge 0
Average Mass 749.80010
Monoisotopic Mass 749.30474
InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
SMILES [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3'-N-debenzoyltaxol (CHEBI:63862) has functional parent baccatin III (CHEBI:32898)
3'-N-debenzoyltaxol (CHEBI:63862) has role metabolite (CHEBI:25212)
3'-N-debenzoyltaxol (CHEBI:63862) is a acetate ester (CHEBI:47622)
3'-N-debenzoyltaxol (CHEBI:63862) is a primary amino compound (CHEBI:50994)
3'-N-debenzoyltaxol (CHEBI:63862) is a taxane diterpenoid (CHEBI:50367)
3'-N-debenzoyltaxol (CHEBI:63862) is a tetracyclic diterpenoid (CHEBI:52557)
3'-N-debenzoyltaxol (CHEBI:63862) is conjugate base of 3'-N-debenzoyltaxol(1+) (CHEBI:63863)
Incoming 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) has functional parent 3'-N-debenzoyltaxol (CHEBI:63862)
3'-N-debenzoyltaxol(1+) (CHEBI:63863) is conjugate acid of 3'-N-debenzoyltaxol (CHEBI:63862)
(2α,5β,7β,10β,13α)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Synonyms Sources
13-O-3-phenylisoserinoyl baccatin III SUBMITTER
13-O-3-Phenylisoserinoyl baccatin III KEGG COMPOUND
3'-debenzoylpaclitaxel ChEBI
3'-N-debenzoylpaclitaxel ChEBI
N-debenzoylpaclitaxel ChEBI
N-debenzoyltaxol ChemIDplus
Manual Xrefs Databases
CPD-9203 MetaCyc
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Registry Numbers Types Sources
133524-70-6 CAS Registry Number KEGG COMPOUND
133524-70-6 CAS Registry Number ChemIDplus
4287446 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12089320 PubMed citation Europe PMC
16137660 PubMed citation Europe PMC
18621016 PubMed citation Europe PMC
Last Modified
04 August 2014