(Q105116311)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

2,3,14-Trihydroxy-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(2R,3S,4S,5R,9S,10S,13R,14S)-2,3,14-trihydroxy-5,9-dimethyl-14-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

530.272712164 dalton

1 reference

1 reference

C₂₆H₄₂O₁₁

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canonical SMILES

O=C(O)C1(C)CCCC2(C)C3CCC4CC3(CC4(O)COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C12

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isomeric SMILES

C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3

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found in taxon

Ipomoea nil

3 references

stated in

Diterpene glycosides from the seeds of Pharbitis nil.

stated in

Diterpene glycosides from the seeds of Pharbitis nil.

stated in

Induction of apoptosis by Saussurea lappa and Pharbitis nil on AGS gastric cancer cells

Identifiers

InChI

InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(33)34)19(23)18(31)20(32)25-8-12(4-5-14(23)25)26(35,10-25)11-36-21-17(30)16(29)15(28)13(9-27)37-21/h12-21,27-32,35H,3-11H2,1-2H3,(H,33,34)/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21-,23+,24-,25-,26-/m1/s1

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InChIKey

INOGPOMWKUDGDF-FQBCMLOOSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105116311)

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

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