Consensus flow list

Aflatoxin B1

fo-734f98e943a314af

Identity

Type
Neutral molecule
CAS
1162-65-8
EC
214-603-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
61 across every transformer

Structure

Structure diagram for Aflatoxin B1

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

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OQIQSTLJSLGHID-WNWIJWBNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2
IUPAC name chemrof:IUPAC_name (6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
Molecular formula chemrof:molecular_formula C17H12O6
Molecular mass chemrof:molecular_mass 312.277
Monoisotopic mass chemrof:monoisotopic_mass 312.063388, 312.06339
SMILES string chemrof:smiles_string COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2

Known URLs

19

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=1162-65-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2504 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.013.276 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00873175 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020035 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=529592 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1697694 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9N2N2Y55MH enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006552 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.139J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06800 enrich_references.chebi_xrefs
knapsack knapsack:C00000546 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52937 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1315 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA452609 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/186907 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q4689278 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Aflatoxin_B1 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1f308814-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa6-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
33e28ea1-93a2-4bdd-9afa-3b80d837e7de Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa5-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9aa7-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa4-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa2-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-9e73-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa3-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa9-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9e74-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
08a91e70-3ddc-11dd-9aa8-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-9e72-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (61 changes)

Open the changes page

Full record

Flow object JSON 
{
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