Consensus flow list

(+)-bornan-2-one

fo-0a64d73e636247f2

Identity

Type
NeutralMolecule
CAS
464-49-3
EC
207-355-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (+)-bornan-2-one

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

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DSSYKIVIOFKYAU-XCBNKYQSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
IUPAC name chemrof:IUPAC_name (1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanone, (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one, (1R,4R)-1,7,7-trimethylnorbornan-2-one
Molecular formula chemrof:molecular_formula C10H16O
Molecular mass chemrof:molecular_mass 152.237
Monoisotopic mass chemrof:monoisotopic_mass 152.120115, 152.12012
SMILES string chemrof:smiles_string CC12CCC(CC1=O)C2(C)C

Known URLs

28

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=464-49-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15396 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.688 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.304 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4024721 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=755918 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/d-camphor enrich_references.pubchem_identifier_url
gmelin gmelin:83276 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5TJD82A1ET enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N20HL7Q941 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059838 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.294F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00808 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D06392 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00808 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000819 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50062 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=75127 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-862 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:CAM enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/159055 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2717 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12231778 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24288289 enrich_references.chebi_xrefs
reaxys reaxys:2042745 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1298738 enrich_references.pubchem_identifier_url
umbbd.compound umbbd.compound:c0407 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27089415 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
766782d1-8a03-421e-b2ce-9a0de2489479 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
16b7ee1b-798a-46e2-bd79-e2b74c715bfb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6da247ce-9ac9-4c41-a52f-a55ffc661fa9 Environmental → Air → Indoor EF 3.1 kg 2
7cf0d4f4-dc32-4c7a-95f7-1a729b384b71 Environmental → Air → Long-term EF 3.1 kg 0
1d10edcf-c1b8-470c-8f20-311f25b4bab8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
43368e2e-1faa-412f-88a5-76d560dbcdb0 Environmental → Air → Unknown EF 3.1 kg 2
15e6da4c-ace4-42a3-abff-9138ac65a7e6 Environmental → Ground → Agricultural EF 3.1 kg 2
80ff8f75-43aa-4908-8864-f6fbc8978743 Environmental → Ground → Non-agricultural EF 3.1 kg 2
def043ea-d6b9-4be2-99eb-5d48940d7d4e Environmental → Ground → Unknown EF 3.1 kg 2
6d13b3b5-954d-4e10-817a-d96d9121c960 Environmental → Water → Long-term EF 3.1 kg 0
535af970-14ee-4262-9943-7f9693b85b96 Environmental → Water → Ocean EF 3.1 kg 2
29ef0ef7-4d72-41f4-b739-9b542c9edf24 Environmental → Water → Surface water EF 3.1 kg 2
ef524b0a-0c68-41ab-a091-eadd1b5574e1 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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