Consensus flow list

Identity

Type
Neutral molecule
CAS
18916-17-1
EC
700-320-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-o-(6-deoxy-α-dmannopyranosyl)-β-d-gulopyranoside/n

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CWBZAESOUBENAP-QVNVHUMTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
IUPAC name chemrof:IUPAC_name 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-
Molecular formula chemrof:molecular_formula C27H34O14
Molecular mass chemrof:molecular_mass 582.555
Monoisotopic mass chemrof:monoisotopic_mass 582.194856
SMILES string chemrof:smiles_string CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O

Known URLs

11

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=18916-17-1 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:184078 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.127.977 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10940428 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL5308388 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/naringin-dihydrochalcone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7233QDO0QW enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J531.268J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9894584 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76414723 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Naringin_dihydrochalcone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e3ab3fbd-2b17-48b0-b1f6-44216d2afe34 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2960d7c1-a4b5-4b85-9d95-2a3690e201da Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e9e0d680-b2a6-405a-9220-3e16934f5a3f Environmental → Air → Indoor EF 3.1 kg 2
cf394da0-d9d1-4763-b968-5696807a25dc Environmental → Air → Long-term EF 3.1 kg 0
aebf9469-e442-4cf8-a122-c08afee9b5e2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4223b318-163b-4a83-9c92-c819b792d0ac Environmental → Air → Unknown EF 3.1 kg 2
7da87bef-8dbb-4983-a041-4968a0ad5ad6 Environmental → Ground → Agricultural EF 3.1 kg 2
7cccf8b1-3cb6-4a17-9162-a20469ffc3de Environmental → Ground → Non-agricultural EF 3.1 kg 2
dbaf72e9-85f4-4216-b1f5-14e06bc884a8 Environmental → Ground → Unknown EF 3.1 kg 2
573c7b7a-6926-4c4d-b8d4-029a240d9f13 Environmental → Water → Long-term EF 3.1 kg 0
28c921e0-5c87-425e-a121-5491668765b5 Environmental → Water → Ocean EF 3.1 kg 2
7de3b792-e10f-491d-8060-5c4f2217e46d Environmental → Water → Surface water EF 3.1 kg 2
a76d0ed5-dc93-4187-8d66-41d9ef764fe5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-85a299c721412575",
  "prefLabel": [
    {
      "@value": "3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-o-(6-deoxy-α-dmannopyranosyl)-β-d-gulopyranoside/n",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glucopyranoside, 3,5-dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naringin dihydrochalcone",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phloretin, 4′-(2-O-α-L-rhamno-β-D-glucopyranoside)",
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  ],
  "properties": {
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        "C27H34O14"
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        },
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O"
      ],
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          ]
        },
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          ]
        },
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          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1"
      ],
      "provenance": [
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          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-": [
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
        582.555
      ],
      "provenance": [
        {
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            "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O"
          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
        "582.555": [
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      "provenance": [
        {
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        },
        {
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          ]
        }
      ],
      "attested_by": {
        "582.194856": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
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        },
        {
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          ]
        },
        {
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  },
  "references": [
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