Consensus flow list

(+)-Carvone

fo-c80b07591b372df0

Identity

Type
NeutralMolecule
CAS
2244-16-8
EC
218-827-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for (+)-Carvone

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

Alternative labels

21

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ULDHMXUKGWMISQ-VIFPVBQESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C=C(C)[C@H]1CC=C(C)C(=O)C1
IUPAC name chemrof:IUPAC_name (4S)-p-mentha-1(6),8-dien-2-one
Molecular formula chemrof:molecular_formula C10H14O
Molecular mass chemrof:molecular_mass 150.221
Monoisotopic mass chemrof:monoisotopic_mass 150.104465, 150.10447
SMILES string chemrof:smiles_string C=C(C)C1CC=C(C)C(=O)C1

Known URLs

21

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:3588498 enrich_references.chebi_xrefs
beilstein beilstein:6767373 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=2244-16-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15399 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.117 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020256 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL501949 enrich_references.pubchem_identifier_url
gmelin gmelin:637294 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4RWC1CMS3X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0004487 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.490K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11383 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11383 enrich_references.pubchem_identifier_url
knapsack knapsack:C00010891 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38529 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16724 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2810 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11380545 enrich_references.chebi_xrefs
reaxys reaxys:2042970 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1747726 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27889969 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
54b92dcf-75ad-4a6e-8fbb-61c49175ac52 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
5b3fb920-ebaa-4dea-9cbf-20f59772c80a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
d3381bb5-c140-4c3b-b546-545c7550266a Environmental → Air → Indoor EF 3.1 kg 0
3f14ecf8-72d7-4c64-83f0-5ffb10885d06 Environmental → Air → Long-term EF 3.1 kg 0
72410b25-eac9-4a63-8d0f-43de9777d4a2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
58a54018-8be3-4a79-988d-bd0a12bb85f0 Environmental → Air → Unknown EF 3.1 kg 0
010b1ef5-79cd-4551-a411-4a39014fec2b Environmental → Ground → Agricultural EF 3.1 kg 0
d98cc34f-058c-4302-bd9e-62655893c8dd Environmental → Ground → Non-agricultural EF 3.1 kg 0
76951f12-35f1-42db-8b0d-6d4582c6404c Environmental → Ground → Unknown EF 3.1 kg 0
1841bd23-71df-4808-9f8e-49e567c4a2cd Environmental → Water → Long-term EF 3.1 kg 0
35d8154f-ad81-4554-9c8c-3311d966e6e9 Environmental → Water → Ocean EF 3.1 kg 0
4a90c765-e26b-48b2-83e9-7b94c5f97998 Environmental → Water → Surface water EF 3.1 kg 0
42a21d45-30fa-4a5f-8541-58b612a413fb Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-c80b07591b372df0",
  "prefLabel": [
    {
      "@value": "(+)-Carvone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+)-(4S)-carvone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(+)-(S)-Carvone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(4S)-p-mentha-1(6),8-dien-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(S)-(+)-carvone",
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    },
    {
      "@value": "(S)-(+)-p-mentha-6,8-dien-2-one",
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    },
    {
      "@value": "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(s)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one",
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      "@lang": "en",
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    },
    {
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    },
    {
      "@value": "2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (5S)-",
      "@language": "en",
      "@lang": "en",
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    },
    {
      "@value": "2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (S)-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carvol",
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      }
    },
    {
      "@value": "d-(+)-carvone",
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      "provenance": {
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      }
    },
    {
      "@value": "d-1-Methyl-4-isopropenyl-6-cyclohexen-2-one",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "d-carvone",
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    },
    {
      "@value": "p-Mentha-6,8-dien-2-one, (S)-(+)-",
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    },
    {
      "@value": "Talent",
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  ],
  "properties": {
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        "C10H14O"
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    "https://w3id.org/chemrof/inchi2d_string": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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