input word = C00005126

Metabolite InformationStructural formula
Name Cannabin
Formula C28H32O14
Mw 592.17920573
CAS RN 26260-14-0
C_ID C00005126 ,
InChIKey PQRFZVPEJNZXRT-XVGRRMDZNA-N
InChICode InChI=1S/C28H32O14/c1-11-18(30)21(33)23(35)27(39-11)38-10-16-19(31)22(34)24(36)28(41-16)42-26-20(32)17-14(29)8-13(37-2)9-15(17)40-25(26)12-6-4-3-5-7-12/h3-9,11,16,18-19,21-24,27-31,33-36H,10H2,1-2H3/t11-,16-,18+,19+,21+,22+,23+,24-,27-,28+/m1/s1
SMILES COc1cc(O)c2c(=O)c(O[C@@H]3OC(CO[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)[C@@H](O)C(O)C3O)c(-c3ccccc3)oc2c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDatiscaceaeDatisca cannabina Ref.
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