input word = C00013147

Metabolite InformationStructural formula
Name [3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,7alpha,9alpha,9aalpha,10R*)]-Octahydro-5a-(hydroxymethyl)-2,2,9-trimethyl-, 4,6,7,10-tetraacetate 5-benzoate 2H-3,9a-methano-1-benzoxepin-4,5,6,7,10-pentol
Formula C30H38O12
Mw 590.23632668
CAS RN 128397-65-9
C_ID C00013147 ,
InChIKey WBPCDFQDJNMSIL-UHFFFAOYNA-N
InChICode InChI=1S/C30H38O12/c1-15-13-21(37-16(2)32)24(39-18(4)34)29(14-31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)33)22-25(40-19(5)35)30(15,29)42-28(22,6)7/h8-12,15,21-26,31H,13-14H2,1-7H3/t15-,21-,22+,23-,24-,25+,26+,29+,30+/m1/s1
SMILES O1[C@@]23[C@]([C@H]([C@@H]([C@H](C1(C)C)[C@@H]3OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)([C@@H]([C@@H](C[C@H]2C)OC(=O)C)OC(=O)C)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeMaytenus chubutensis Ref.
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