(Q105133642)

English

[(4Ar,5R,5'S,7R,8R,8aS)-5'-(furan-3-yl)-5-hydroxy-4-(hydroxymethyl)-7-methyl-2'-oxospiro[1,2,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[5'-(Furan-3-yl)-5-hydroxy-4-(hydroxymethyl)-7-methyl-2'-oxospiro[1,2,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

404.183503236 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₂₈O₇

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canonical SMILES

O=C(OCC12C(=CCCC1C3(C(=O)OC(C4=COC=C4)C3)C(C)CC2O)CO)C

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isomeric SMILES

CC(=O)OC[C@]12C(CO)=CCC[C@@H]1[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O

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found in taxon

Teucrium odontites

1 reference

stated in

Neo-clerodane diterpenoids from Teucrium pestalozzae, T. Odontites and T. Microphyllum

Teucrium scorodonia

1 reference

stated in

Ent-clerodane diterpenoids from six further species of Teucrium

Identifiers

InChI

InChI=1S/C22H28O7/c1-13-8-19(25)22(12-28-14(2)24)16(10-23)4-3-5-18(22)21(13)9-17(29-20(21)26)15-6-7-27-11-15/h4,6-7,11,13,17-19,23,25H,3,5,8-10,12H2,1-2H3/t13-,17+,18-,19-,21-,22+/m1/s1

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InChIKey

JQSCZBBCRBNAGD-NGVMEMQTSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JQSCZBBCRBNAGD-NGVMEMQTSA-N

1 reference

(Q105133642)

[(4Ar,5R,5'S,7R,8R,8aS)-5'-(furan-3-yl)-5-hydroxy-4-(hydroxymethyl)-7-methyl-2'-oxospiro[1,2,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate

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Identifiers

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