CHEBI:74030 - 3'-N-debenzoyl-2'-deoxytaxol

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ChEBI Name 3'-N-debenzoyl-2'-deoxytaxol
ChEBI ID CHEBI:74030
ChEBI ASCII Name 3'-N-debenzoyl-2'-deoxytaxol
Definition A taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C40H47NO12
Net Charge 0
Average Mass 733.80070
Monoisotopic Mass 733.30983
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
SMILES CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(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-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 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 Sources
13-O-beta-Phenylalanoylbaccatin III KEGG COMPOUND
beta-Phenylalanoyl baccatin III KEGG COMPOUND
Manual Xrefs Databases
C16523 KEGG COMPOUND
CPD-12845 MetaCyc
View more database links
Registry Number Type Source
19573662 Reaxys Registry Number Reaxys
Last Modified
29 September 2014