input word = C00002365

Metabolite InformationStructural formula
Name Taxol
Formula C47H51NO14
Mw 853.33095535
CAS RN 33069-62-4
C_ID C00002365 ,
InChICode InChI=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
SMILES [C@@H]1(C[C@@]2(C(C(=C1C)[C@H](C(=O)[C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@]2([C@@H](C[C@@H]1O)OC2)OC(=O)C)C)OC(=O)C)(C)C)O)OC(=O)[C@@H]([C@H](NC(=O)c1ccccc1)c1ccccc1)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His
Kingdom Family Species Reference
PlantaeCephalotaxaceaeCephalotaxus hainanensis Ref.
PlantaeMeliaceaeAzadirachta indica Ref.
PlantaeTaxaceaeAustrotaxus spicata Ref.
PlantaeTaxaceaeTaxus baccata Ref.
PlantaeTaxaceaeTaxus brevifolia Ref.
PlantaeTaxaceaeTaxus canadensis Ref.
PlantaeTaxaceaeTaxus canadiensis Ref.
PlantaeTaxaceaeTaxus chinensis Ref.
PlantaeTaxaceaeTaxus cuspidata Ref.
PlantaeTaxaceaeTaxus fuana Ref.
PlantaeTaxaceaeTaxus mairei Ref.
PlantaeTaxaceaeTaxus media Ref.
PlantaeTaxaceaeTaxus sumatrana Ref.
PlantaeTaxaceaeTaxus wallichiana Ref.
PlantaeTaxaceaeTaxus yunnanensis Ref.
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OrganismTaxus sumatrana
ReferenceJi, et al., Pharmacological Action and Application of Available Antitumor Composition of Traditional Chinese Medicine, Heilongjiang Science and technology Press, Heilongjiang, (1998).

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