Hesperidin
fo-48e617be8cde4c95
Identity
- Type
- Neutral molecule
- CAS
- 520-26-3
- EC
- 208-288-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 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
19- (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
- (2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
- (2S)-hesperidin
- (S)-(-)-hesperidin
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
- 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside
- Atripliside B
- Cirantin
- Ciratin
- Flavanone, 3′,5,7-trihydroxy-4′-methoxy-, 7-(6-O-α-L-rhamnosyl-D-glucoside)
- Hesperetin 7-O-rutinoside
- Hesperetin 7-rhamnoglucoside
- Hesperetin 7-rutinoside
- Hesperidine
- Hesperidoside
- Hesperitin 7-O-rutinoside
- MeSH ID: D006569
- NP-000088
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | QUQPHWDTPGMPEX-QJBIFVCTSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O |
| IUPAC name chemrof:IUPAC_name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
| Molecular formula chemrof:molecular_formula | C28H34O15 |
| Molecular mass chemrof:molecular_mass | 610.565 |
| Monoisotopic mass chemrof:monoisotopic_mass | 610.18977 |
| SMILES string chemrof:smiles_string | COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O |
Known URLs
28Where 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=520-26-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28775 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.007.536 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9044328 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB04703 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB04703 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL449317 | enrich_references.pubchem_identifier_url |
| glycosmos.org | https://glycosmos.org/glycans/show/G94972ML | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E750O06Y6O | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0003265 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.480F | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C09755 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D01038 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C09755 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D01038 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00000970 | enrich_references.chebi_xrefs |
| lincs.smallmolecule | lincs.smallmolecule:LSM-2858 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPK12140451 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=144176 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-7075 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68460 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL449317 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10621 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001414 | enrich_references.pubchem_identifier_url |
| reaxys | reaxys:75140 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/5281 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q385937 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Hesperidin | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 40e12d26-95e5-412c-b704-51d8ccabd638 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| f48adbaf-c170-4298-8e3a-a708a3ed297d | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| a1785070-8b5c-48d8-b8bf-2af8f5e04ed8 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 684fbb56-bbe8-494e-9f0a-af44436f8dc8 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4466a685-84db-4ffe-98d1-15b6752b1c09 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 87c149b9-de3f-47cd-9fdd-565e4df97ccf | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| e9b975d4-b3e2-4e67-9c38-b47e4e04ed0c | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 0f1ade19-33a0-46c5-bd80-729160080920 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 90aae605-93f6-483e-9cc4-499ab1be5e1d | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 31da33ea-516b-4244-810f-af24a4cbffcb | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 0ce14627-7d50-4cfa-8b68-019d55a9a6e8 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| ee59fecb-75b1-413b-b22b-5cb7d107da8b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| d6fadd2b-e303-407c-a34f-49357e9493da | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
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"properties": {
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