(Q104253427)

English

(2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

chemical compound

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instance of

type of chemical entity

0 references

subclass of

2-[2-Hydroxy-3,4-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

1 reference

based on heuristic

inferred from SMILES

2-[(1Z)-2-hydroxy-3,4-dimethoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile

1 reference

based on heuristic

inferred from SMILES

mass

375.15293138 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(2E)-2-[(2R,3S,4R,6S)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₁₆H₂₅NO₉

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canonical SMILES

N#CC=C1C(O)C(OC)C(OC)CC1OC2OC(CO)C(O)C(O)C2O

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isomeric SMILES

CO[C@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C(=C\C#N)[C@H](O)[C@H]1OC

0 references

found in taxon

Simmondsia chinensis

6 references

stated in

Gas chromatographic analysis of simmondsins and simmondsin ferulates in jojoba meal

stated in

Cyanomethylenecyclohexyl glucosides from Simmondsia californica

stated in

Isolation, purification, and stereochemistry of simmondsin

stated in

Isolation and Structural Identification of a New Simmondsin Ferulate from Jojoba Meal

stated in

Composition of jojoba seeds and foliage

stated in

Determination of Simmondsins and Simmondsin Ferulates in Jojoba Meal and Feed by High-Performance Liquid Chromatography

Ehretia philippinensis

1 reference

stated in

Nitrile glucosides and rosmarinic acid, the histamine inhibitor from Ehretia philippinensis

Simmondsia californica

3 references

stated in

Isolation, purification, and stereochemistry of simmondsin

stated in

Isolation and Structural Identification of a New Simmondsin Ferulate from Jojoba Meal

stated in

Cyanomethylenecyclohexyl glucosides from Simmondsia californica

Identifiers

InChI

InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m1/s1

0 references

InChIKey

KURSRHBVYUACKS-JICLZLQHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KURSRHBVYUACKS-JICLZLQHSA-N

1 reference

(Q104253427)

(2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

Statements

Identifiers

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