Consensus flow list

L-valine

fo-7317f5ad2ccac1a4

Identity

Type
Neutral molecule
CAS
72-18-4
EC
200-773-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for L-valine

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

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KZSNJWFQEVHDMF-BYPYZUCNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)[C@H](N)C(=O)O
IUPAC name chemrof:IUPAC_name L-valine
Molecular formula chemrof:molecular_formula C5H11NO2
Molecular mass chemrof:molecular_mass 117.148
Monoisotopic mass chemrof:monoisotopic_mass 117.078979, 117.07898
SMILES string chemrof:smiles_string CC(C)C(N)C(=O)O

Known URLs

39

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=25609-85-2 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=72-18-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16414 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.703 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40883233 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00161 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00161 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4128 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4128 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=760111 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL43068 enrich_references.pubchem_identifier_url
gmelin gmelin:2827 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HG18B9YRS7 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000883 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.179K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00183 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00039 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00183 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00039 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001398 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37484 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=VAL enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29604 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:VAL enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA451843 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL43068 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6287 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/14608070 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17670823 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21706252 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22138982 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22287678 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22585822 enrich_references.chebi_xrefs
reaxys reaxys:1721136 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/11115 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q106345667 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q483752 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72516000 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/L-valine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
3a1b7ff9-d8a2-4097-bb36-7eb3c51e8141 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
414eb06d-b893-4cc8-804f-e0c20b1625a6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e0456f1b-4f00-44ac-937b-ca8b5594de19 Environmental → Air → Indoor EF 3.1 kg 2
9b4d069a-ee27-4e02-9f63-4224e1f60743 Environmental → Air → Long-term EF 3.1 kg 0
bfb39e75-8d93-411f-8dff-fce44b5b76c5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1da00641-b306-47b0-8bbd-2da2408b8487 Environmental → Air → Unknown EF 3.1 kg 2
5fd3afbc-d6fe-4301-bc17-9a6a90cc375f Environmental → Ground → Agricultural EF 3.1 kg 2
ba96a209-2142-4694-8d3e-fa3a87fc6b86 Environmental → Ground → Non-agricultural EF 3.1 kg 2
32d3eb02-161e-4e28-affa-6f43bd553025 Environmental → Ground → Unknown EF 3.1 kg 2
6706fb28-9ea6-4a55-b774-5f71404ac435 Environmental → Water → Long-term EF 3.1 kg 0
d45cee78-c190-4109-ade9-d4e3a6b2f8b8 Environmental → Water → Ocean EF 3.1 kg 2
c19af7cf-cc77-43df-be20-4d9fcfba203c Environmental → Water → Surface water EF 3.1 kg 2
34205f7f-164f-4695-82c1-4b2bd11556fa Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7317f5ad2ccac1a4",
  "prefLabel": [
    {
      "@value": "L-valine",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "(+)-2-Amino-3-methylbutyric acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "(2S)-2-Azaniumyl-3-methylbutanoate",
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    },
    {
      "@value": "(S)-2-Amino-3-methylbutanoic acid",
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    {
      "@value": "(S)-2-Amino-3-methylbutyric acid",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "(S)-valine",
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    },
    {
      "@value": "(S)-α-Amino-β-methylbutyric acid",
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    },
    {
      "@value": "2-Amino-3-methylbutanoic acid",
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        ],
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      }
    },
    {
      "@value": "2-Amino-3-methylbutyric acid",
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          "http://purl.obolibrary.org/obo/CHEBI_16414"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Butanoic acid, 2-amino-3-methyl-, (S)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-(+)-alpha-Aminoisovaleric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "L-(+)-α-Aminoisovaleric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=72-18-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-alpha-Amino-beta-methylbutyric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "L-Valin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "L-α-Amino-β-methylbutyric acid",
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D014633",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Val",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "VALINE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16414"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Valine, L-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      "@value": [
        "C5H11NO2"
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      "attested_by": {
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      "rdfs:label": "Molecular formula",
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      "rdfs:label": "InChI",
      "@value": [
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
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      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@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": {
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      "attested_by": {
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