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paclitaxel

MNXM819836 is deprecated and replaced by MNXM162590
PropertiesImage
MNX_IDMNXM162590 Image of MNXM162590
referencechebi:45863
formulaC47H51NO14
global charge0
mol weight853.918
InChIKeyRCINICONZNJXQF-MZXODVADSA-N
InChIInChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
MNX internals
InChI (mnx)InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 Image of MNXM162590
SMILES (mnx)[CH3:1][C:25]1=[C:34]2[C@@H:37]([O:59][C:26]([CH3:2])=[O:49])[C:39](=[O:53])[C@:45]3([CH3:6])[C@@H:32]([OH:51])[CH2:22][C@@H:33]4[C@@:46]([O:62][C:27]([CH3:3])=[O:50])([CH2:24][O:58]4)[C@H:38]3[C@H:40]([O:61][C:42]([C:30]3=[CH:20][CH:14]=[CH:9][CH:15]=[CH:21]3)=[O:55])[C@:47]([OH:57])([CH2:23][C@@H:31]1[O:60][C:43]([C@@H:36]([C@H:35]([C:28]1=[CH:16][CH:10]=[CH:7][CH:11]=[CH:17]1)[N:48]=[C:41]([C:29]1=[CH:18][CH:12]=[CH:8][CH:13]=[CH:19]1)[OH:54])[OH:52])=[O:56])[C:44]2([CH3:4])[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-211906
reactomeM:R-ALL-211906
CHEBI:45863
chebi:45863
RCINICONZNJXQF-MZXODVADSA-N 		paclitaxel
(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester
4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
Paclitaxel
TAXOL
Taxol A

bigg.metabolite:taxol
biggM:taxol
sabiork.compound:9501
sabiorkM:9501
kegg.compound:C07394
keggC:C07394
lipidmaps:LMPR0104390001
lipidmapsM:LMPR0104390001
RCINICONZNJXQF-MZXODVADSA-N
RCINICONZNJXQF-VAZQATRQSA-N 		Paclitaxel

kegg.drug:D00491
keggD:D00491
RCINICONZNJXQF-MZXODVADSA-N 		Paclitaxel (JAN/USP/INN)
Abraxane (TN)
Taxol (TN)
hmdb:HMDB0015360
RCINICONZNJXQF-MZXODVADSA-N 		Paclitaxel
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
(2AR-(2aalpha,4b,4abeta,6b,9a(a r*,betas*),11a,12a,12balpha))-b-(benzoylamino)-a-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester
(2AR-(2aalpha,4b,4abeta,6b,9a(a r*,betas*),11a,12a,12balpha))-b-(benzoylamino)-a-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester
(2AR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha r*,betas*),11alpha,12alpha,12balpha))-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester
(2AR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha r*,betas*),11alpha,12alpha,12balpha))-beta-(benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester
5b,20-Epoxy-1,2-a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
5b,20-Epoxy-1,2-a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
5beta,20-epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
5beta,20-epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
7 Epi taxol
7-Epi-paclitaxel
7-Epi-taxol
7-Epipaclitaxel
7-Epitaxol
ABI-007
Anzatax
Bris taxol
Onxol
Paclitaxel, (4 alpha)-isomer
Paxene
Praxel
TAXOL
Taxol a
Taxol, bris
paclitaxel

seed.compound:cpd04580
seedM:cpd04580
RCINICONZNJXQF-MZXODVADSA-N 		Paclitaxel
paclitaxel
taxol

metacyc.compound:CPD-8718
metacycM:CPD-8718
RCINICONZNJXQF-MZXODVADSA-N 		taxol
paclitaxel

hmdb:HMDB15360
chebi:45862
chebi:7887
biggM:M_taxol
keggC:M_C07394
keggD:M_D00491
seedM:M_cpd04580 		secondary/obsolete/fantasy identifier