(Q2287286)

(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

Simmondsin (English)

14 October 2016

2 references

inferred from InChIKey

(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

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₁₆H₂₅NO₉

1 reference

Simmondsin (English)

14 October 2016

COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O

1 reference

Simmondsin (English)

14 October 2016

CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

1 reference

Simmondsin (English)

14 October 2016

Ehretia philippinensis

1 reference

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

Simmondsia chinensis

6 references

Gas chromatographic analysis of simmondsins and simmondsin ferulates in jojoba meal

Isolation, purification, and stereochemistry of simmondsin

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

Composition of jojoba seeds and foliage

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

Cyanomethylenecyclohexyl glucosides from Simmondsia californica

Simmondsia californica

3 references

Cyanomethylenecyclohexyl glucosides from Simmondsia californica

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

Isolation, purification, and stereochemistry of simmondsin

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

1 reference

Simmondsin (English)

14 October 2016

1 reference

Global Substance Registration System

Simmondsin (English)

14 October 2016

2 references

UNII

O51H15R39K

simmondsin (English)

14 October 2016

https://commonchemistry.cas.org/detail?cas_rn=51771-52-9

9 April 2021

1 reference

Simmondsin (English)

14 October 2016

2 references

English

title

Simmondsin (English)

retrieved

14 October 2016

ChEBI ID

167987

mapping relation type

exact match

2 references

ChEBI release 2022-06-13

International Chemical Identifier

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

SureChEMBL ID

SCHEMBL161237

2 references

inferred from InChIKey

1 reference

1 reference

KNApSAcK ID

C00054414

2 references

inferred from InChIKey

UNII

O51H15R39K

2 references

Global Substance Registration System

UNII

O51H15R39K

English

title

simmondsin (English)

retrieved

14 October 2016