Rutin
fo-9f654396be9411f5
Identity
- Type
- Neutral molecule
- CAS
- 153-18-4
- EC
- 205-814-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 59 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
58- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
- 3,3′,4′,5,7-Pentahydroxyflavone 3-O-rutinoside
- 3,3′,4′,5,7-Pentahydroxyflavone 3-rutinoside
- 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
- 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
- 3-O-Rutinosylquercetin
- 3-Rhamnoglucosylquercetin
- 3-Rutinosyl quercetin
- 3-Rutinosylquercetin
- 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
- 5,7,3′,4′-Tetrahydroxyflavonol-3-O-rutinoside
- Birutan
- Eldrin
- Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, (6-O-α-L-rhamnosyl-β-D-glucoside)
- Globulariacitrin
- Globularicitrin
- Ilixanthin
- Ilixathin
- Melin
- MeSH ID: D012431
- Myrticalorin
- Myrticolorin
- Myticolorin
- Novarrutina
- Osyritin
- Osyritrin
- Oxyritin
- Paliuroside
- Phytomelin
- Quercetin 3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
- Quercetin 3-O-rutinoside
- Quercetin 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside
- Quercetin 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside
- Quercetin 3-O-α-rhamnopyranosyl(1′′→6′)-β-D-glucopyranoside
- Quercetin 3-O-α-rhamnopyranosyl(1→6)-β-glucopyranoside
- Quercetin 3-O-α-rhamnopyranosyl-(1′′′→6′′)-β-glucopyranoside
- Quercetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside
- Quercetin 3-O-β-D-rutinoside
- Quercetin 3-O-β-rutinoside
- Quercetin 3-rhamnoglucoside
- Quercetin 3-rutinoside
- Quercetin 3-β-rutinoside
- Quercetin 6-O-α-L-rhamnosyl-β-D-glucoside
- Quercetin rutinoside
- Quercetin-3-rutinoside
- Rutabion
- Rutine
- Rutinic acid
- Rutosid
- Rutoside
- Rutozid
- Sophorin
- Tanrutin
- TCI-R 0035
- TCM 5280805
- Violaquercetrin
- Violaquercitrin
- Yunxianggan
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | IKGXIBQEEMLURG-NVPNHPEKSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
| IUPAC name chemrof:IUPAC_name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
| Molecular formula chemrof:molecular_formula | C27H30O16 |
| Molecular mass chemrof:molecular_mass | 610.521 |
| Monoisotopic mass chemrof:monoisotopic_mass | 610.15338, 610.153385 |
| SMILES string chemrof:smiles_string | CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O |
Known URLs
42Where 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 |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=153-18-4 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28527 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.005.287 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.209.126 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3022326 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB01698 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB01698 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:3535 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/3535 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL226335 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5G06TVY3R7 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0003249 | enrich_references.chebi_xrefs |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2938.10.00.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J818D | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C05625 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00190 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D08499 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C05625 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D08499 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00005413 | enrich_references.chebi_xrefs |
| lincs.smallmolecule | lincs.smallmolecule:LSM-2457 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPK12112098 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38276 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=RUTIN | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C306 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C819 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:RUT | enrich_references.chebi_xrefs |
| pharos.nih.gov | https://pharos.nih.gov/ligands/FS8WJFJZKT29 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL226335 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5280805 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001409 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=546656 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14979715 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15601236 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20701244 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30307940 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31382673 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/33917795 | enrich_references.chebi_xrefs |
| reaxys | reaxys:75455 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/9500 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q407857 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Rutin | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0fca0092-04e2-4b61-ae9a-9615ac87527c | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| df792740-7f71-495e-b7c4-82384931b383 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 15f78b47-cbb5-445d-8baa-753da16301e9 | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| aae78c99-e063-40d3-aadb-e5a2dafc0158 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 73bc96d8-cd2a-4d1d-9955-b17d3a164af5 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 88841f59-8298-4b58-9277-5bd65f67b81c | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 23d6feee-4a52-4997-8d8a-c5884d367ff8 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 99059b44-9325-41af-91ba-2911ecc43168 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| f812201c-f643-4a76-8140-a8810ae94280 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 41cc29c3-38b6-490b-879d-802eb07b01c4 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 574a404e-35ce-416a-aa9d-fc679c03e40e | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| bfcc9bb3-486a-4abc-bda8-d7a252907652 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| b6d7bfcc-aa55-4f8d-a8d6-44ee158ec051 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (59 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-9f654396be9411f5",
"prefLabel": [
{
"@value": "Rutin",
"@language": "en",
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{
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{
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},
{
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},
{
"@value": "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one",
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{
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},
{
"@value": "3-O-Rutinosylquercetin",
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},
{
"@value": "3-Rhamnoglucosylquercetin",
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},
{
"@value": "3-Rutinosyl quercetin",
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},
{
"@value": "3-Rutinosylquercetin",
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},
{
"@value": "4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-",
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}
},
{
"@value": "5,7,3′,4′-Tetrahydroxyflavonol-3-O-rutinoside",
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}
},
{
"@value": "Birutan",
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],
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}
},
{
"@value": "Eldrin",
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}
},
{
"@value": "Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, (6-O-α-L-rhamnosyl-β-D-glucoside)",
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],
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}
},
{
"@value": "Globulariacitrin",
"@language": "en",
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],
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}
},
{
"@value": "Globularicitrin",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ilixanthin",
"@language": "en",
"@lang": "en",
"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ilixathin",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Melin",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:153-18-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=153-18-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "MeSH ID: D012431",
"@language": "en",
"@lang": "en",
"provenance": {
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"EF 3.1",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Myrticalorin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Myrticolorin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:153-18-4",
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"https://commonchemistry.cas.org/detail?cas_rn=153-18-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Myticolorin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Novarrutina",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
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],
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{
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}