input word = C00029445

Metabolite InformationStructural formula
Name 21-ketobetulinic acid
Formula C30H46O4
Mw 470.33960996
CAS RN 205439-96-9
C_ID C00029445 ,
InChIKey MXJMQPDZBSPQBW-PFENTKGTNA-N
InChICode InChI=1S/C30H46O4/c1-17(2)23-19(31)16-30(25(33)34)15-14-28(6)18(24(23)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h18,20-24,32H,1,8-16H2,2-7H3,(H,33,34)/t18-,20+,21-,22+,23-,24-,27+,28-,29-,30-/m1/s1
SMILES C1[C@]2([C@H](C([C@H](C1)O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@H]2[C@@H](C(=O)C1)C(=C)C)C(=O)O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCactaceaeStenocereus eruca Ref.
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