Docosanoic Acid, Ester With 1,2,3-propanetriol
fo-d8b148e88170b83d
Identity
- Type
- Neutral molecule
- CAS
- 77538-19-3
- EC
- 278-717-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
13- Compritol 888CG
- Compritol 888CG-ATO
- Docosanoin
- Glycerin behenate
- Glycerin docosanoate
- Glycerol behenate
- Glyceryl behenate
- Kolliwax GDB
- Poem B 200
- Rikemal B 200
- Speziol GDB
- Speziol GDB Pharma
- Sunsoft 8100CK
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | OKMWKBLSFKFYGZ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 2,3-bis(oxidanyl)propyl docosanoate, 2,3-dihydroxypropyl docosanoate, behenic acid glyceryl ester, docosanoic acid 2,3-dihydroxypropyl ester |
| Molecular formula chemrof:molecular_formula | C25H50O4 |
| Molecular mass chemrof:molecular_mass | 414.671 |
| Monoisotopic mass chemrof:monoisotopic_mass | 414.37091 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O |
Known URLs
12Where 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=77538-19-3 | enrich_references.consensus_cas_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:142497 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.045.528 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.071.540 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID701015809 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A626UU0W2A | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0032296 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J815.979C | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C79129 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5362585 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1655567 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27273676 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 68860605-1931-4696-a248-f1eda348050e | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 12fc5ce5-9abe-4c7c-a18f-62e2849f89c8 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 84665460-052e-4fc9-8acc-e22965bdf2cf | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| d0adfe43-b1bc-4ca7-871c-7e94eb351a29 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 2eb63685-e10b-4254-b48a-2c32c0e03d5d | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| cca95b04-7243-4f79-bfeb-8824ffd2368b | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| f7611299-1e6e-426e-a46f-2c566898ab67 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| b10a4c68-82a6-4471-95cb-1bcaeedcf1d3 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| e89f9a1f-e9a0-455e-9891-0f71544f96d4 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| c4456bcf-ab3e-421a-a555-6d022ba625f4 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 15a1e9b1-90b7-4491-b5df-5099d1d4b98d | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 5a2de133-c36b-44a6-83dd-19ef58e10f75 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 8a27b2df-4690-4f3c-ad7f-e026b6a98b09 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
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"CID:5362585;CAS:77538-19-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77538-19-3]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "12fc5ce5-9abe-4c7c-a18f-62e2849f89c8",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"77538-19-3"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=77538-19-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=77538-19-3"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"278-717-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=278-717-5"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works