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simmondsin

chemical compound
ChemicalSubstance type_of_chemical_entity Q2287286
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simmondsin

Summary

simmondsin is a type of chemical entity[1]. simmondsin ranks in the top 6% of type_of_chemical_entity entities by monthly Wikipedia readership (4 views/month).[2]

Key Facts

  • simmondsin's instance of is recorded as type of chemical entity[3].
  • simmondsin's chemical structure is recorded as Simmondsin.svg[4].
  • simmondsin's CAS Registry Number is recorded as 51771-52-9[5].
  • simmondsin's canonical SMILES is recorded as COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O[6].
  • simmondsin's InChI is recorded as 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[7].
  • simmondsin's InChIKey is recorded as KURSRHBVYUACKS-XGYNEUJOSA-N[8].
  • simmondsin's chemical formula is recorded as C₁₆H₂₅NO₉[9].
  • simmondsin's subclass of is recorded as 2-[2-Hydroxy-3,4-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile[10].
  • simmondsin's Freebase ID is recorded as /m/0479rjs[11].
  • simmondsin's UNII is recorded as O51H15R39K[12].
  • simmondsin's ChemSpider ID is recorded as 4941947[13].
  • simmondsin's PubChem CID is recorded as 6437384[14].
  • simmondsin's ChEBI ID is recorded as 167987[15].
  • simmondsin's found in taxon is recorded as Ehretia philippinensis[16].
  • simmondsin's found in taxon is recorded as Simmondsia chinensis[17].
  • simmondsin's found in taxon is recorded as Simmondsia californica[18].
  • simmondsin's isomeric SMILES is recorded as CO[C@H]1CC@HO[C@H]2C@@HOC@HO[C@H]2C@@HO">[19].
  • simmondsin's KNApSAcK ID is recorded as C00054414[20].
  • simmondsin's mass is recorded as {'unit': 'Q483261', 'amount': '+375.153'}[21].
  • simmondsin's SureChEMBL ID is recorded as 161237[22].
  • simmondsin's DSSTox substance ID is recorded as DTXSID901027519[23].
  • simmondsin's stereoisomer of is recorded as (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[24].
  • simmondsin's stereoisomer of is recorded as (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[25].
  • simmondsin's Microsoft Academic ID is recorded as 2777635208[26].
  • simmondsin's UniChem compound ID is recorded as 30369341[27].

Why It Matters

simmondsin ranks in the top 6% of type_of_chemical_entity entities by monthly Wikipedia readership (4 views/month).[2]

References

Programmatic citations — every numbered marker resolves to a verifiable graph row below.

Direct Wikidata claims

  1. [3] ↑ . wikidata.org.
  2. [4] ↑ . wikidata.org.
  3. [5] ↑ . Global Substance Registration System. Retrieved . commonchemistry.cas.org. Provenance: wikidata.org.
  4. [6] ↑ . PubChem. Retrieved . wikidata.org.
  5. [7] ↑ . PubChem. Retrieved . wikidata.org.
  6. [8] ↑ . PubChem. Retrieved . wikidata.org.
  7. [9] ↑ . PubChem. Retrieved . wikidata.org.
  8. [10] ↑ . wikidata.org.
  9. [11] ↑ . wikidata.org.
  10. [12] ↑ . Global Substance Registration System. Retrieved . wikidata.org.
  11. [13] ↑ . Q2311683. Retrieved . wikidata.org.
  12. [14] ↑ . PubChem. Retrieved . wikidata.org.
  13. [15] ↑ . ChEBI release 2022-06-13. wikidata.org.
  14. [16] ↑ . Nitrile glucosides and rosmarinic acid, the histamine inhibitor from Ehretia philippinensis. wikidata.org.
  15. [17] ↑ . Gas chromatographic analysis of simmondsins and simmondsin ferulates in jojoba meal. wikidata.org.
  16. [18] ↑ . Cyanomethylenecyclohexyl glucosides from Simmondsia californica. wikidata.org.
  17. [19] ↑ . PubChem. Retrieved . wikidata.org.
  18. [20] ↑ . wikidata.org.
  19. [21] ↑ . PubChem. Retrieved . wikidata.org.
  20. [22] ↑ . wikidata.org.
  21. [23] ↑ . wikidata.org.
  22. [24] ↑ . wikidata.org.
  23. [25] ↑ . wikidata.org.
  24. [26] ↑ . wikidata.org.
  25. [27] ↑ . UniChem. wikidata.org.

Class ancestry

  1. [1] ↑ . Wikidata. wikidata.org.

Aggregate / graph-position facts

  1. [2] ↑ . Wikimedia Foundation. dumps.wikimedia.org.

📑 Cite this page

Use these citations when quoting this entity in research, articles, AI prompts, or wherever provenance matters. We aggregate Wikidata + Wikipedia + authoritative open-data sources; the stitched, scored, cross-referenced view is what 4ort.xyz contributes.

APA 4ort.xyz Knowledge Graph. (2026). simmondsin. Retrieved May 3, 2026, from https://4ort.xyz/entity/simmondsin
MLA “simmondsin.” 4ort.xyz Knowledge Graph, 4ort.xyz, 3 May. 2026, https://4ort.xyz/entity/simmondsin.
BibTeX @misc{4ortxyz_simmondsin_2026, author = {{4ort.xyz Knowledge Graph}}, title = {{simmondsin}}, year = {2026}, url = {https://4ort.xyz/entity/simmondsin}, note = {Accessed: 2026-05-03}}
LLM prompt According to 4ort.xyz Knowledge Graph (aggregator of Wikidata, Wikipedia, and authoritative open-data sources): simmondsin — https://4ort.xyz/entity/simmondsin (retrieved 2026-05-03)

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