input word = C00002323

Metabolite InformationStructural formula
Name Cephalomannine
Taxol B
Formula C45H53NO14
Mw 831.34660541
CAS RN 71610-00-9
C_ID C00002323 ,
InChIKey DBXFAPJCZABTDR-QHKIJLAWNA-N
InChICode InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33+,34-,35+,36-,38-,43+,44-,45+/m0/s1
SMILES c1cc(ccc1)[C@@H](NC(=O)/C(=C/C)/C)[C@@H](C(=O)O[C@H]1C[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)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His
Organism
Kingdom Family Species Reference
PlantaeTaxaceaeTaxus baccata Ref.
PlantaeTaxaceaeTaxus brevifolia Ref.
PlantaeTaxaceaeTaxus canadensis Ref.
PlantaeTaxaceaeTaxus cuspidata Sieb et Zucc Ref.
PlantaeTaxaceaeTaxus media Ref.
PlantaeTaxaceaeTaxus wallichiana Ref.
PlantaeTaxaceaeTaxus yunnanensis Ref.
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