Consensus flow list

Monocrotaline

fo-36df5bc6694877d7

Identity

Type
Neutral molecule
CAS
315-22-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Monocrotaline

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 QVCMHGGNRFRMAD-XFGHUUIASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
IUPAC name chemrof:IUPAC_name (3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Molecular formula chemrof:molecular_formula C16H23NO6
Molecular mass chemrof:molecular_mass 325.361
Monoisotopic mass chemrof:monoisotopic_mass 325.152537, 325.15254
SMILES string chemrof:smiles_string CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=315-22-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6980 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.156.772 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020902 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL521035 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/73077K8HYV enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J107.104A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10350 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10350 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002101 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-6637 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53300 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9415 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002694 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27107379 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Monocrotaline enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
041ff94f-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a8a1-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2f5808da-2b0a-4d9b-807c-beefe456cf6a Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a8a0-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a8a2-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a89f-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a89d-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa72-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a89e-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa70-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-aa73-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa6f-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa71-0050c2490048 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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