Consensus flow list

Ryanodine

fo-0866d0bd2573d56d

Identity

Type
NeutralMolecule
CAS
15662-33-6
EC
239-732-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Ryanodine

This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

What it is used for

2

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JJSYXNQGLHBRRK-YSOSZROBSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3, InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1, InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)[C@@]1(O)[C@@H](OC(=O)c2cccn2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C, C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
IUPAC name chemrof:IUPAC_name 1H-pyrrole-2-carboxylic acid [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] ester, 1H-pyrrole-2-carboxylic acid [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] ester, [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate, [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate, [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-3,7,10-trimethyl-2,6,9,11,13,14-hexakis(oxidanyl)-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Molecular formula chemrof:molecular_formula C25H35NO9
Molecular mass chemrof:molecular_mass 493.553
Monoisotopic mass chemrof:monoisotopic_mass 493.23118, 493.231182
SMILES string chemrof:smiles_string CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C

Known URLs

20

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:6079034 enrich_references.chebi_xrefs
bpdb bpdb:2067 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=15662-33-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8925 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.036.105 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0032574 enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C08705 enrich_references.chebi_xrefs
knapsack knapsack:C00001661 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53415 enrich_references.pubchem_identifier_url
pesticides pesticides:ryanodine enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA166176123 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11317883 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11507100 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12433408 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15952041 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17647061 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18696132 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18882544 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q59851226 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ryanodine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
f506f787-8421-4714-b52d-c946280cf7d3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e6b17b70-97c2-4ea3-94ce-1131e6857a8b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
76b3ebbd-41b9-43a9-b0c0-05e8191f0eb0 Environmental → Air → Indoor EF 3.1 kg 2
45425ac7-4bf6-46a7-88fd-bc56682415a8 Environmental → Air → Long-term EF 3.1 kg 0
bc79f09e-ce77-478f-bffd-9575375097fb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
be682cd6-5abc-4572-a79d-b52e86314a72 Environmental → Air → Unknown EF 3.1 kg 2
1a52d8ef-ca02-418f-aac5-b85385fa220d Environmental → Ground → Agricultural EF 3.1 kg 2
5b054581-da7a-42fa-932e-bbdd60d9fad8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
589a6555-e81f-4628-971b-7b34b8315b5d Environmental → Ground → Unknown EF 3.1 kg 2
ad16d385-25f7-449b-a63c-609faa97c9fc Environmental → Water → Long-term EF 3.1 kg 0
072958d9-e336-4d2a-87e3-c0f00b6d2da2 Environmental → Water → Ocean EF 3.1 kg 2
de783b02-0084-4c82-b651-076f3c90151e Environmental → Water → Surface water EF 3.1 kg 2
1051b021-c615-45ea-b459-8097c90dfa98 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-0866d0bd2573d56d",
  "prefLabel": [
    {
      "@value": "Ryanodine",
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      "@value": "(+)-ryanodine",
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      "@value": "(3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate",
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      "@value": "6-(1α,5aβ,8aβ,9-pentahydroxy-7β-isopropyl-2β,5β,8β-trimethylperhydro-8bα,9-epoxy-5,8-ethanocyclopenta[1,2-b]indenyl) Pyrrole-2-carboxylate",
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      "@value": "MeSH ID: D012433",
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      "@value": "Ryanex",
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    },
    {
      "@value": "Ryania (pesticide)",
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    },
    {
      "@value": "Ryanicide",
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    },
    {
      "@value": "Ryanodin",
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      }
    },
    {
      "@value": "ryanodol, 3-(1H-pyrrole-2-carboxylate)",
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  "parent_intervention_id": null,
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    {
      "@value": "An insecticide alkaloid isolated from South American plant Ryania speciosa.",
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      "@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
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        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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