(Q105111981)

English

[(1S,3S,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylpropanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[4-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

494.251582796 dalton

1 reference

1 reference

C₂₆H₃₈O₉

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canonical SMILES

O=C1OCC(=C1)CC(OC(=O)C)C2(C)C3CCCC4(OC4)C3(CO)C(OC(=O)C(C)C)CC2(O)C

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isomeric SMILES

CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC[C@]3(CO3)[C@]2(CO)[C@@H](OC(=O)C(C)C)C[C@]1(C)O

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found in taxon

Scutellaria orientalis

1 reference

stated in

Neo-clerodane diterpenoids from Scutellaria orientalis subsp. pinnatifida

Identifiers

InChI

InChI=1S/C26H38O9/c1-15(2)22(30)35-20-11-23(4,31)24(5,18-7-6-8-25(14-33-25)26(18,20)13-27)19(34-16(3)28)9-17-10-21(29)32-12-17/h10,15,18-20,27,31H,6-9,11-14H2,1-5H3/t18-,19+,20+,23+,24+,25+,26+/m1/s1

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InChIKey

IEVOIZMETCMOBR-KCNFHIIESA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IEVOIZMETCMOBR-KCNFHIIESA-N

(Q105111981)

[(1S,3S,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylpropanoate

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