Consensus flow list

(2s)-2-amino-4-methylpentanoic Acid

fo-35702b37c6fe764b

Identity

Type
NeutralMolecule
CAS
61-90-5
EC
200-522-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for (2s)-2-amino-4-methylpentanoic Acid

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

Alternative labels

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ROHFNLRQFUQHCH-YFKPBYRVSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)C[C@H](N)C(=O)O
IUPAC name chemrof:IUPAC_name (2s)-2-amino-4-methylpentanoic Acid
Molecular formula chemrof:molecular_formula C6H13NO2
Molecular mass chemrof:molecular_mass 131.175
Monoisotopic mass chemrof:monoisotopic_mass 131.094629, 131.09463
SMILES string chemrof:smiles_string CC(C)CC(N)C(=O)O

Known URLs

40

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=25248-98-0 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=61-90-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15603 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.475 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9023203 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00149 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00149 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1557 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1557 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=760100 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL291962 enrich_references.pubchem_identifier_url
ecmdb ecmdb:ECMDB00687 enrich_references.chebi_xrefs
femaflavor.org https://www.femaflavor.org/flavor-library/l-leucine enrich_references.pubchem_identifier_url
gmelin gmelin:50204 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GMW67QNF9C enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000687 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.167C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00123 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00030 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00123 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00030 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001377 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42493 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=LEU enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29599 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:LEU_LFOH enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL291962 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6106 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=348239 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/17609475 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22735334 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24206068 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24333966 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8798704 enrich_references.chebi_xrefs
reaxys reaxys:1721722 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/6308 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q106345666 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q483745 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Leucine enrich_references.chebi_xrefs
ymdb ymdb:YMDB00387 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
3726acce-a85f-45b2-be7e-f8ceab84cff6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
59d4c6ca-87b3-4310-909f-545d2fd05c4f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4e35a815-97a4-4e16-81d1-07737677c518 Environmental → Air → Indoor EF 3.1 kg 2
b8f6c2ad-4e2e-4461-aea2-50c80826b1a3 Environmental → Air → Long-term EF 3.1 kg 0
8a61ec8a-7cb2-4b1a-9492-eb1c5bf8f310 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c6217033-3ab6-49e7-8028-eebb888a46bf Environmental → Air → Unknown EF 3.1 kg 2
46fb4da3-c8b1-4517-9c60-996818d3d055 Environmental → Ground → Agricultural EF 3.1 kg 2
56d908c5-f32a-4452-ae14-aa0b5ae1a2e7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b73a3355-c5da-41a2-9b2d-7c66b86bab5b Environmental → Ground → Unknown EF 3.1 kg 2
d4e2aae5-e0b3-4b4c-8047-c747829b16e1 Environmental → Water → Long-term EF 3.1 kg 0
6a8035c7-d163-48db-8019-8a3ce25b3585 Environmental → Water → Ocean EF 3.1 kg 2
c69c7ae8-114e-4a99-b025-a0708df504db Environmental → Water → Surface water EF 3.1 kg 2
cf428a0f-cb15-4402-89c2-548b41075fe6 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-35702b37c6fe764b",
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    {
      "@value": "L-2-Amino-4-methylpentanoic acid",
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    {
      "@value": "L-Norvaline, 4-methyl-",
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    },
    {
      "@value": "L-α-Aminoisocaproic acid",
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    },
    {
      "@value": "MeSH ID: D007930",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Pentanoic acid, 2-amino-4-methyl-, (S)-",
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}

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