Consensus flow list

Neral

fo-aeea2a8edc0c125f

Identity

Type
Neutral molecule
CAS
106-26-3
EC
203-379-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Neral

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

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WTEVQBCEXWBHNA-YFHOEESVSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)=CCC/C(C)=C\C=O
IUPAC name chemrof:IUPAC_name Neral
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 CC(C)=CCCC(C)=CC=O

Known URLs

23

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=106-26-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29020 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.073 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60881216 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8M466BQL1X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035092 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.242E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09847 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09847 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003036 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102010006 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102010006 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28005 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-9762 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/643779 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=540538 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15931590 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21809949 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23938144 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24066512 enrich_references.chebi_xrefs
reaxys reaxys:1721872 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1484865 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27104033 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3a3d57f4-abab-4e7c-8ba2-39bb44c8dce4 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5ad0cf3b-4057-4fa1-82b4-8a2605befe78 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b7dac5c3-3242-4b09-98de-48499b77afbb Environmental → Air → Indoor EF 3.1 kg 4
8317b83e-fb9e-4a12-9a56-ea7dc00d726b Environmental → Air → Long-term EF 3.1 kg 0
4608bf2b-f532-45e8-aada-3c329317e49c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
60b6062b-d79c-4d7f-8d88-3f964445c9f8 Environmental → Air → Unknown EF 3.1 kg 4
2595fbed-d4e9-4279-b25e-dd3912840ab4 Environmental → Ground → Agricultural EF 3.1 kg 4
f8b593bd-ccdd-465c-acb9-4982a5cbe1ef Environmental → Ground → Non-agricultural EF 3.1 kg 4
2a7595f7-2b7c-4c9c-90c9-5e6613c44137 Environmental → Ground → Unknown EF 3.1 kg 4
11e63153-88b7-4fb2-b504-b8fb689f1d7f Environmental → Water → Long-term EF 3.1 kg 0
4e231819-4818-4273-b756-3cc18a0f31fe Environmental → Water → Ocean EF 3.1 kg 4
a5eb71e5-8baf-45ad-8310-b8f653a3b508 Environmental → Water → Surface water EF 3.1 kg 4
d67c57b0-115c-44a0-ad49-c636ddfb3155 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-aeea2a8edc0c125f",
  "prefLabel": [
    {
      "@value": "Neral",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2Z)-3,7-Dimethyl-2,6-octadien-1-al",
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        ],
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      }
    },
    {
      "@value": "(2Z)-3,7-dimethylocta-2,6-dienal",
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    },
    {
      "@value": "(Z)-3,7-Dimethyl-2,6-octadienal",
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    },
    {
      "@value": "(z)-3,7-dimethylocta-2,6-dienal",
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    },
    {
      "@value": "(Z)-Neral",
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      }
    },
    {
      "@value": "2,6-Octadienal, 3,7-dimethyl-, (2Z)-",
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      }
    },
    {
      "@value": "2,6-Octadienal, 3,7-dimethyl-, (Z)-",
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      }
    },
    {
      "@value": "2-cis-3,7-Dimethyl-2,6-octadienal",
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    },
    {
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    },
    {
      "@value": "cis-Citral",
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      }
    },
    {
      "@value": "cis-Geranial",
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    },
    {
      "@value": "citral B",
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    {
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    {
      "@value": "β-Citral",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H16O"
      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-"
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      "rdfs:label": "InChIKey",
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    },
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      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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      "@value": [
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      "attested_by": {
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
        "Neral"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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      },
      "attested_by": {
        "Neral": [
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    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CC(C)=CCC/C(C)=C\\C=O"
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      "provenance": [
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        },
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