input word = C00043622

Metabolite InformationStructural formula
Name Isotaxine B
Formula C33H45NO8
Mw 583.31451742
CAS RN 172617-92-4
C_ID C00043622 ,
InChIKey OHBWHOURHPCGFY-HUIWKOHQNA-N
InChICode InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(39)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(41-20(3)35)28(38)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1
SMILES [C@H]1(C2=C(C(=O)C[C@@]([C@H]([C@H]3[C@]([C@H]1OC(=O)C)(CC[C@@H](C3=C)OC(=O)C[C@@H](N(C)C)c1ccccc1)C)O)(C2(C)C)O)C)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp IPP L-His
Organism
Kingdom Family Species Reference
PlantaeTaxaceaeTaxus baccata Ref.
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