(Q105367024)

English

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

chemical compound

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type of chemical entity

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1 reference

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

642.32514166 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

13-(beta-D-Glucopyranosyloxy)kaura-16-ene-19-oic acid beta-D-glucopyranosyl ester

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₅₀O₁₃

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canonical SMILES

O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)CCCC3(C)C2CCC45CC(=C)C(OC6OC(CO)C(O)C(O)C6O)(CCC43)C5

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isomeric SMILES

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

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found in taxon

Rubus chingii

1 reference

stated in

Rubusoside (.BETA.-D-glucosyl ester of 13-O-.BETA.-D-glucosyl-steviol),a sweet principle of Rubus chingii Hu (Rosaceae).

Identifiers

InChI

InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

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InChIKey

YWPVROCHNBYFTP-CTBRMNMQSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105367024)

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

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