Consensus flow list

(2s)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic Acid

fo-4b901ed95dd4662d

Identity

Type
NeutralMolecule
CAS
13115-71-4
EC
700-144-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for (2s)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic 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 PNMUAGGSDZXTHX-BYPYZUCNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
IUPAC name chemrof:IUPAC_name (2s)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic Acid
Molecular formula chemrof:molecular_formula C7H13N3O4
Molecular mass chemrof:molecular_mass 203.198
Monoisotopic mass chemrof:monoisotopic_mass 203.090606, 203.09061
SMILES string chemrof:smiles_string NCC(=O)NC(CCC(N)=O)C(=O)O

Known URLs

18

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=13115-71-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73898 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.106.761 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20156917 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB15990 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL330038 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H7125Z98HT enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0028839 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J367.005H enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=78801 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-13394 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/123913 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/20349045 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21813386 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22446498 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23638213 enrich_references.chebi_xrefs
reaxys reaxys:2417369 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27144223 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
684d978d-e2e2-4989-8311-03f330ae6fe8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0e910b28-bc9c-4832-8c97-3537288bc11d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7223b50a-b85c-4023-8700-aaade1a7c15e Environmental → Air → Indoor EF 3.1 kg 2
9ff5beed-238b-4eac-b925-57a3c299b8f9 Environmental → Air → Long-term EF 3.1 kg 0
bb5e563b-72a0-4d4c-b462-ea9cea2d0678 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
89c67415-316a-48ba-b5eb-d790cb689003 Environmental → Air → Unknown EF 3.1 kg 2
80c8f64b-5955-4af9-8e23-5260eeb0e7b9 Environmental → Ground → Agricultural EF 3.1 kg 2
250a749d-b2e9-4c13-b3be-f380388ea866 Environmental → Ground → Non-agricultural EF 3.1 kg 2
776c499c-ed4d-43b0-9f3b-e759d9f87475 Environmental → Ground → Unknown EF 3.1 kg 2
a24a710a-60d0-4cf3-82f7-ddaa4878e0a4 Environmental → Water → Long-term EF 3.1 kg 0
fcd1359a-5591-422b-a4c6-e9a0ff8584cf Environmental → Water → Ocean EF 3.1 kg 2
241e481a-369b-45bd-8388-38b29fb2ee45 Environmental → Water → Surface water EF 3.1 kg 2
79c5d3cb-9aad-4d02-9284-55311a353ab1 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 
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