Consensus flow list

Blasticidin S

fo-47754b38447b2666

Identity

Type
NeutralMolecule
CAS
2079-00-7
EC
606-640-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Blasticidin S

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

What it is used for

2

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
fungicide CHEBI:24127 A substance used to destroy fungal pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CXNPLSGKWMLZPZ-ZNIXKSQXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29), InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N
IUPAC name chemrof:IUPAC_name (2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]-1-oxopentyl]amino]-6-(4-amino-2-oxo-1-pyrimidinyl)-3,6-dihydro-2H-pyran-2-carboxylic acid, (2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid, (2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid, (2S,3S,6R)-3-[[(3S)-3-azanyl-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid, (2S,3S,6R)-3-[[(3S)-5-[amidino(methyl)amino]-3-amino-pentanoyl]amino]-6-(4-amino-2-keto-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
Molecular formula chemrof:molecular_formula C17H26N8O5
Molecular mass chemrof:molecular_mass 422.446
Monoisotopic mass chemrof:monoisotopic_mass 422.202616, 422.20262
SMILES string chemrof:smiles_string CN(CCC(N)CC(=O)NC1C=CC(n2ccc(N)nc2=O)OC1C(=O)O)C(=N)N

Known URLs

31

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=2079-00-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15353 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.109.057 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1758 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0058015 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL476894 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0030452 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.250I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02010 enrich_references.chebi_xrefs
knapsack knapsack:C00016063 enrich_references.chebi_xrefs
knapsack knapsack:C00027948 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=137653 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50045 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=blasticidin-s enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:BLS enrich_references.chebi_xrefs
pesticides pesticides:blasticidin-s enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/170012 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2588 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12964155 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/13525246 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16659097 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23377931 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23824292 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23879927 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23880034 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24782309 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3824882 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/5842139 enrich_references.chebi_xrefs
reaxys reaxys:68255 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q4925433 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Blasticidin_S enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
e49e182d-9f0d-4d50-94eb-b68a829059f5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ed20c197-895e-47ee-8ee1-6df521b3eb06 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b0df0d7b-87b1-4fe5-aafb-67d35d9fc1a9 Environmental → Air → Indoor EF 3.1 kg 2
54253ae1-968c-44d8-888b-59e8eaa43532 Environmental → Air → Long-term EF 3.1 kg 0
ab884bdc-5ed1-4f70-aa8f-2269cfe9976d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7316a638-7157-4b12-8fe9-198c2d9a7923 Environmental → Air → Unknown EF 3.1 kg 2
02fb21ed-1279-4444-91bf-782345fe36fa Environmental → Ground → Agricultural EF 3.1 kg 2
57714058-348b-4c40-99fb-7fae1bc7c47f Environmental → Ground → Non-agricultural EF 3.1 kg 2
bd73b51d-d2b7-48d0-b0d7-b3742dcc18ae Environmental → Ground → Unknown EF 3.1 kg 2
ec4a4cfb-55fb-441e-848f-54833bc98ca6 Environmental → Water → Long-term EF 3.1 kg 0
6b3f2df3-2084-47be-8aa1-ae03fb92fdfa Environmental → Water → Ocean EF 3.1 kg 2
abf2d1a9-b2ce-4a5c-9274-1e6bf75d05b0 Environmental → Water → Surface water EF 3.1 kg 2
a805ba0d-dcc3-4084-89a0-1c3a8368ee53 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
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      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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