Consensus flow list

Nerol

fo-cc36491bfb4b76fd

Identity

Type
Neutral molecule
CAS
106-25-2
EC
203-378-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Nerol

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

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GLZPCOQZEFWAFX-YFHOEESVSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)=CCC/C(C)=C\CO
IUPAC name chemrof:IUPAC_name Nerol
Molecular formula chemrof:molecular_formula C10H18O
Molecular mass chemrof:molecular_mass 154.253
Monoisotopic mass chemrof:monoisotopic_mass 154.135765, 154.13577
SMILES string chemrof:smiles_string CC(C)=CCCC(C)=CCO

Known URLs

29

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:1722455 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=106-25-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29452 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.072 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.847 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3026728 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL452683 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/nerol enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/38G5P53250 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0005812 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.241G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09871 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09871 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000855 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102010010 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102010010 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28009 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-7978 enrich_references.chebi_xrefs
patent patent:CN103342627 enrich_references.chebi_xrefs
patent patent:MX2013000640 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/643820 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=032465 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23999034 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24269775 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24599108 enrich_references.chebi_xrefs
reaxys reaxys:1722454 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2274605 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q415359 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Nerol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
df9a4d4c-2a9e-46a9-97a8-eb9315220e7d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
21c8f2a7-a045-4090-844c-36587f9a9bd2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
14f2ecb2-bf10-474b-a81b-c9b1d3d35f22 Environmental → Air → Indoor EF 3.1 kg 4
6c1914bf-6b13-440f-9540-cd84db44fbbf Environmental → Air → Long-term EF 3.1 kg 0
f5ef53b5-24ec-46c3-8f44-bbda944331de Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e0495828-7162-43bf-9012-deaecab79525 Environmental → Air → Unknown EF 3.1 kg 4
cd34436a-4523-443d-bfbd-aa68133f1ec8 Environmental → Ground → Agricultural EF 3.1 kg 4
ca2fb80a-2816-4476-b8a6-a2a7a41163d5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f3c27176-a763-45ac-9423-f8cbb05e2f89 Environmental → Ground → Unknown EF 3.1 kg 4
76908efc-23d3-40a2-8f3b-8ecfb7a9ae2f Environmental → Water → Long-term EF 3.1 kg 0
fc5720bf-5e90-4f3d-b9da-4878186b2275 Environmental → Water → Ocean EF 3.1 kg 4
77a446c2-2239-4fe2-9dc9-5345759e7b89 Environmental → Water → Surface water EF 3.1 kg 4
9c0e9e34-b1bd-4223-ba66-38ec3647310d Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-cc36491bfb4b76fd",
  "prefLabel": [
    {
      "@value": "Nerol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:106-25-2",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2Z)-3,7-dimethyl-2,6-octadien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_29452"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(2z)-3,7-dimethylocta-2,6-dien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "(Z)-3,7-dimethyl-2,6-octadien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(Z)-3,7-Dimethyl-2,6-octadienol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:106-25-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(Z)-3,7-Dimethyloct-2,6-diene-1-ol",
      "@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": "(Z)-3,7-Dimethylocta-2,6-dien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(Z)-geraniol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(Z)-Nerol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6-Octadien-1-ol, 3,7-dimethyl-, (Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-cis-3,7-dimethyl-2,6-octadien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_29452"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,7-Dimethyl-cis-2,6-octadien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "cis-1-Hydroxy-3,7-dimethyl-2,6-octadiene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "cis-3,7-dimethyl-2,6-octadien-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "cis-geraniol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_29452"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Nerolex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "neryl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "β-Nerol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-25-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H18O"
      ],
      "attested_by": {
        "C10H18O": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)=CCCC(C)=CCO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      "provenance": [
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          "prov:hadPrimarySource": [
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      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GLZPCOQZEFWAFX-YFHOEESVSA-N"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
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        {
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "attested_by": {
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      "rdfs:label": "Molecular mass",
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        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
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      ],
      "attested_by": {
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        ],
        "154.135765": [
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        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
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          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
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      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
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