Consensus flow list

Brucine

fo-48d1afbb9658bce7

Identity

Type
Neutral molecule
CAS
357-57-3
EC
206-614-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Brucine

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

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RRKTZKIUPZVBMF-IBTVXLQLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3, InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
IUPAC name chemrof:IUPAC_name (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Molecular formula chemrof:molecular_formula C23H26N2O4
Molecular mass chemrof:molecular_mass 394.471
Monoisotopic mass chemrof:monoisotopic_mass 394.189257, 394.18926
SMILES string chemrof:smiles_string COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43

Known URLs

22

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=357-57-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3193 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.014 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1017 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2024662 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=833996 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL501756 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6NG17YCK6H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.693F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09084 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09084 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001695 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-5758 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=69091 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C87455 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/TVW69SQ6HB9H enrich_references.pubchem_identifier_url
ppdb ppdb:3151 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/442021 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1570 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002665 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q411022 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Brucine enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9abc9f3c-50e2-4c49-a0a5-658ea147cd16 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
434a85b0-7601-4d2f-9976-6f0402d394cf Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
474f7043-4f55-41be-bf2b-e41ed53cb93c Environmental → Air → Indoor EF 3.1 kg 2
221dae49-6d16-40a9-acca-523e298cdd62 Environmental → Air → Long-term EF 3.1 kg 0
5059be0e-f4c3-416d-b1ca-05e6fbc49bd2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0f69d9a0-9dc1-435e-bd21-9ba9dd0281f3 Environmental → Air → Unknown EF 3.1 kg 2
c40fd764-86d3-4b1d-b5bc-a3651cb677a1 Environmental → Ground → Agricultural EF 3.1 kg 2
30e5b96b-42bc-49bf-91e0-84b316c41931 Environmental → Ground → Non-agricultural EF 3.1 kg 2
e18c90cc-3875-46a5-9633-405f16071bcb Environmental → Ground → Unknown EF 3.1 kg 2
8524d9a8-c158-4a09-9bb8-1d3fe2435f54 Environmental → Water → Long-term EF 3.1 kg 0
ac8a1fab-eded-464f-9c95-3e26448ea5f1 Environmental → Water → Ocean EF 3.1 kg 2
be29641a-8065-4d0c-b9d1-4d2205aa59f7 Environmental → Water → Surface water EF 3.1 kg 2
66ba3431-20e1-430b-9d89-9dc6efbab875 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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