input word = C00034553

Metabolite InformationStructural formula
Name Isomartynoside
Formula C31H40O15
Mw 652.23672061
CAS RN 94410-22-7
C_ID C00034553 ,
InChIKey NFTBVWKAIZBSRS-FXERWRIPNA-N
InChICode InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
SMILES [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCc1cc(c(cc1)OC)O)COC(=O)/C=C/c1cc(c(cc1)O)OC)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBuddlejaceaeBuddleja davidii Ref.
PlantaeLabiataeProstanthera melissifolia Ref.
PlantaeLabiataeScutellaria albida subsp.albida Ref.
PlantaePlantaginaceaePlantago asiatica Ref.
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OrganismBuddleja davidii
ReferenceChinese Materia Medica Editing Committee of the National Chinese Medicine and Pharmacology Bureau, Chinese Materia Medica (ZHONG HUA BEN CAO), Vol.1-Vol.30, Shanghai Science and technology Press, Shanghai, (1999)