input word = C00028984

Metabolite InformationStructural formula
Name Segetalin E
Formula C43H56N8O8
Mw 812.42211082
CAS RN 177602-12-9
C_ID C00028984 ,
InChIKey KBKVOCSHRIHVCX-ZSWBMRPUNA-N
InChICode InChI=1S/C43H56N8O8/c1-5-25(4)37-41(57)47-32(21-27-22-44-30-11-7-6-10-29(27)30)42(58)50-18-8-12-33(50)39(55)45-23-35(53)46-31(20-26-14-16-28(52)17-15-26)38(54)48-36(24(2)3)43(59)51-19-9-13-34(51)40(56)49-37/h6-7,10-11,14-17,22,24-25,31-34,36-37,44,52H,5,8-9,12-13,18-21,23H2,1-4H3,(H,45,55)(H,46,53)(H,47,57)(H,48,54)(H,49,56)/t25-,31+,32+,33+,34+,36+,37+/m1/s1
SMILES C1(=O)N2[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H]1Cc1c4c([nH]c1)cccc4)[C@H](C)CC)CCC3)C(C)C)Cc1ccc(cc1)O)CCC2
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro Anthranilate
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeVaccaria segetalis Ref.
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