(Q105213968)

English

NCGC00180843-03_C25H36O12_2,7-Octadienoic acid, 6-hydroxy-2,6-dimethyl-, (1aR,1bS,2S,5aS,6R,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E,6S)-

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

[6-Hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate

1 reference

based on heuristic

inferred from SMILES

mass

528.220676592 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,2R,4S,5R,6R,10S)-6-hydroxy-2-methyl-10-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

1 reference

1 reference

C₂₅H₃₆O₁₂

0 references

canonical SMILES

O=C(OC1C2OC2(C)C3C(OC=CC13O)OC4OC(CO)C(O)C(O)C4O)C(=CCCC(O)(C=C)C)C

0 references

isomeric SMILES

C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]21O

0 references

found in taxon

Kickxia elatine

1 reference

stated in

Two iridoid glucosides, 5-O-Menthiafoloylkickxioside and kickxin, from Kickxia Dum. species

Identifiers

InChI

InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1

0 references

InChIKey

PRWWZXHOHQRKDQ-SVDQWWJBSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PRWWZXHOHQRKDQ-SVDQWWJBSA-N

ChEBI ID

182912

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1

(Q105213968)

NCGC00180843-03_C25H36O12_2,7-Octadienoic acid, 6-hydroxy-2,6-dimethyl-, (1aR,1bS,2S,5aS,6R,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E,6S)-

Statements

Identifiers

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