Consensus flow list

Citrinin

fo-b54c1e30303656c1

Identity

Type
Neutral molecule
CAS
518-75-2
EC
208-257-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Citrinin

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

Alternative labels

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CBGDIJWINPWWJW-IYSWYEEDSA-N, CQIUKKVOEOPUDV-IYSWYEEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O
IUPAC name chemrof:IUPAC_name (3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid
Molecular formula chemrof:molecular_formula C13H14O5
SMILES string chemrof:smiles_string CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O

Known URLs

16

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
beilstein beilstein:5282243 enrich_references.chebi_xrefs
beilstein beilstein:88597 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=518-75-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48707 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020333 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=186 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL510139 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3S697X6SNZ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.573C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.339.609B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C16765 enrich_references.chebi_xrefs
knapsack knapsack:C00029979 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=57110 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/54680783 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=009863 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q63392265 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0d79ecd2-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cdb-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
654a3951-2ea4-46e0-afc7-cf5898e21462 Environmental → Air → Indoor EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cda-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8cdc-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
08a91e70-3ddc-11dd-9628-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-9626-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-8ce0-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-9627-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cde-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8ce1-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cdd-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cdf-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
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