(Q104249805)

English

(1S,4R,9R,10S,13R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid

group of stereoisomers with the chemical formula C₃₁H₄₆O₁₈S₂

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Statements

instance of

group of stereoisomers

0 references

1 reference

770.212556632 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₁H₄₆O₁₈S₂

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canonical SMILES

O=C(OC1C(OC2CC(C(=O)O)(C(=O)O)C3CCC45CC(C(=C)C4O)CCC5C3(C)C2)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O)CC(C)C

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isomeric SMILES

C=C1C(O)[C@]23CC[C@H]4C(C(=O)O)(C(=O)O)CC(OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)C[C@]4(C)[C@@H]2CC[C@@H]1C3

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found in taxon

Chamaeleon gummifer

3 references

stated in

"Carboxyatractyloside: A Compound from Xanthium strumarium and Atractylis gummifera with Plant Growth Inhibiting Properties. The Probable \"Inhibitor A\""

stated in

High-performance liquid chromatographic determination of atractyloside and carboxyatractyloside from Atractylis gummifera L.

stated in

Production of carboxyatractyloside and atractyloside by cell suspension cultures of Atractylis gummifera

Atractylis gummifera

3 references

stated in

"Carboxyatractyloside: A Compound from Xanthium strumarium and Atractylis gummifera with Plant Growth Inhibiting Properties. The Probable \"Inhibitor A\""

stated in

High-performance liquid chromatographic determination of atractyloside and carboxyatractyloside from Atractylis gummifera L.

stated in

Production of carboxyatractyloside and atractyloside by cell suspension cultures of Atractylis gummifera

Iphiona aucheri

1 reference

stated in

Diterpene glycosides from Iphiona aucheri

Xanthium strumarium

2 references

stated in

Isolation and redefinition of the toxic agent from cocklebur (Xanthium strumarium)

stated in

"Carboxyatractyloside: A Compound from Xanthium strumarium and Atractylis gummifera with Plant Growth Inhibiting Properties. The Probable \"Inhibitor A\""

Identifiers

InChI

InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17?,18?,19+,20-,22?,23?,24?,25?,26?,29-,30+/m1/s1

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InChIKey

AQFATIOBERWBDY-NTGWIOCVSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104249805)

(1S,4R,9R,10S,13R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid

Statements

Identifiers

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