input word = C00050629

Metabolite InformationStructural formula
Name 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate
Formula C37H58O8
Mw 630.41316883
CAS RN 250268-59-8
C_ID C00050629
InChIKey HNUDFMQYCDPTHE-VRWCPGFSNA-N
InChICode InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1
SMILES CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C(C)CC)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeEuphorbiaceaeCroton tiglium Ref.
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OrganismCroton tiglium
ReferenceEl-Mekkawy, et al., Phytochemistry, 53, (2000), 457