input word = C00055359

Metabolite InformationStructural formula
Name Castacrenin E
Formula C47H28O29
Mw 1056.07162494
CAS RN 200435-29-6
C_ID C00055359
InChIKey IPFQZCIOMMYBJU-UHFFFAOYSA-N
InChICode InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24)40(63)34(22)61/h1-4,14,23-24,36,38-39,48-62H,5H2,(H,64,65)
SMILES O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)C1OC(=O)C2C4=C(O)C(=O)C23Oc2c(O)c(O)cc(C(=O)O)c2C13
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFagaceaeCastanea crenata Ref.
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