Consensus flow list

Bixin

fo-61d76a2dc7d841a8

Identity

Type
Neutral molecule
CAS
6983-79-5
EC
230-248-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Bixin

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

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RAFGELQLHMBRHD-SLEZCNMESA-M, RAFGELQLHMBRHD-SLEZCNMESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/p-1/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
Isomeric SMILES string chemrof:isomeric_smiles_string COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[O-]
IUPAC name chemrof:IUPAC_name 2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, 1-methyl ester, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-
Molecular formula chemrof:molecular_formula C25H29O4-, C25H30O4
Molecular mass chemrof:molecular_mass 393.503, 394.511
Monoisotopic mass chemrof:monoisotopic_mass 393.207133, 394.214409, 394.21441
SMILES string chemrof:smiles_string COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)[O-]

Known URLs

42

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
agr agr:IND44366642 enrich_references.chebi_xrefs
agr agr:IND605877940 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=6983-79-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3136 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.027.499 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1024629 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1172615 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9L7T4VB66G enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035317 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.821C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C08582 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C08582 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003762 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53017 enrich_references.pubchem_identifier_url
patent patent:WO2010149942 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281226 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/19891958 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20723662 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20924658 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21111424 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21381747 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21620794 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21777644 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21813796 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22019694 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22071422 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28784497 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29636694 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29982093 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30064749 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30204479 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30738990 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30909470 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30944740 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31126484 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31275744 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31546267 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31846197 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32028848 enrich_references.chebi_xrefs
reaxys reaxys:1729919 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q424572 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Bixin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
fa443d8e-d0dc-40e3-b01a-6a9d0d55fb39 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9c786653-60bc-47e7-9a41-10290c3196d9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7a4623df-fd06-48b4-a4f6-3736c5adf187 Environmental → Air → Indoor EF 3.1 kg 2
0ced4e44-118d-4880-9272-64816b86bd71 Environmental → Air → Long-term EF 3.1 kg 0
cd8ea856-0635-460a-9777-d7baa5a8993c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6eebc922-4255-44ef-aa84-a26725c0ecd0 Environmental → Air → Unknown EF 3.1 kg 2
65ec3ec9-b06c-49cf-8ed8-ef7d65a4f885 Environmental → Ground → Agricultural EF 3.1 kg 2
aea42aa8-a21a-4a4c-8fc2-b84ee6ca501f Environmental → Ground → Non-agricultural EF 3.1 kg 2
eeff1bf1-bc80-4e8d-94f6-39aec1c712d5 Environmental → Ground → Unknown EF 3.1 kg 2
25b8059c-94d6-4db3-a767-4360f0be70e5 Environmental → Water → Long-term EF 3.1 kg 0
89a947f2-7ee9-4abc-9f11-0090ec028d3d Environmental → Water → Ocean EF 3.1 kg 2
332a709a-7105-45ef-84db-1110c7cf2fcb Environmental → Water → Surface water EF 3.1 kg 2
fa7e0736-35bf-499a-8ea6-dc668cb6e3b1 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-61d76a2dc7d841a8",
  "prefLabel": [
    {
      "@value": "Bixin",
      "@language": "en",
      "@lang": "en",
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  "altLabel": [
    {
      "@value": "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, 1-methyl ester, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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    {
      "@value": "2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, monomethyl ester, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-",
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      }
    },
    {
      "@value": "6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate",
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    },
    {
      "@value": "6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate",
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    },
    {
      "@value": "6,6′-Diapo-ψ,ψ-carotenedioic acid, 6-methyl ester, 9-cis-",
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        ],
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      }
    },
    {
      "@value": "9′-cis-Bixin",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "AlcabixP",
      "@language": "en",
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      }
    },
    {
      "@value": "Bixin, cis-",
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      }
    },
    {
      "@value": "Bixinol",
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    },
    {
      "@value": "cis-Bixin",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate",
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    },
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      "@value": "Methyl (9-cis)-hydrogen-6,6'-diapo-ψ,ψ-carotenedioate",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "α-Bixin",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C25H29O4-",
        "C25H30O4"
      ],
      "attested_by": {
        "C25H30O4": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic"
        ],
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          ]
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      "rdfs:label": "InChI",
      "@value": [
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      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
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      ],
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        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "6983-79-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=6983-79-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=6983-79-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "230-248-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=230-248-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_3136"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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