(Q105188798)

English

(1R,2R,4R,5S,9S,10R,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

11,15-Dihydroxy-5,9-dimethyl-14-methylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

512.26214748 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₆H₄₀O₁₀

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canonical SMILES

O=C(O)C1(C)CCCC2(C)C1CC(OC3OC(CO)C(O)C(O)C3O)C45CC(C(=C)C4O)CC(O)C25

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isomeric SMILES

C=C1[C@H]2C[C@H](O)[C@@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C2)[C@@H]1O

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found in taxon

Mikania hirsutissima

1 reference

stated in

ent-Kaurenoic acids from Mikania hirsutissima (Compositae).

Mikania banisteriae

1 reference

stated in

ent-Kaurenoic acids from Mikania hirsutissima (Compositae).

Identifiers

InChI

InChI=1S/C26H40O10/c1-11-12-7-13(28)20-24(2)5-4-6-25(3,23(33)34)15(24)8-16(26(20,9-12)21(11)32)36-22-19(31)18(30)17(29)14(10-27)35-22/h12-22,27-32H,1,4-10H2,2-3H3,(H,33,34)/t12-,13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,24-,25-,26+/m0/s1

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InChIKey

OATBBQRDDARZFC-FYEKLSNFSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

OATBBQRDDARZFC-FYEKLSNFSA-N

(Q105188798)

(1R,2R,4R,5S,9S,10R,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Statements

Identifiers

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