Vitamin D2
fo-d0cbf93dfb1df91a
Identity
- Type
- NeutralMolecule
- CAS
- 50-14-6
- EC
- 200-014-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 62 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
What it is used for
2
Roles, not types. A substance bears as many as apply — sulfluramid is an
insecticide and an acaricide — and each is a class ChEBI curates, asserted
with ChEBI’s own has role. The narrow ones publish the broad
ones alongside them, so a substance filed as a herbicide is a pesticide
here too. See agricultural
chemicals for what the axis is and which classes are published.
| Role | Definition | Evidence |
|---|---|---|
| pesticide CHEBI:25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | ChEBI |
| rodenticide CHEBI:33288 | A substance used to destroy rodent pests. | ChEBI |
Alternative labels
61- (+)-vitamin D2
- (1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]cyclohexanol
- (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
- (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
- (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol
- (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
- 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3β,5Z,7E,22E)-
- 9,10-Secoergosta-5,7,10(19),22-tetraen-3β-ol
- activated ergosterol
- Buco-D
- calciferol
- Condocaps
- Condol
- Crystallina
- Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-
- Cyclohexanol, 4-methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-
- D-Arthin
- D-Tracetten
- Davitin
- De-Rat Concentrate
- Decaps
- Dee-Osterol
- Dee-Ron
- Dee-Ronal
- Deltalin
- Deratol
- Detalup
- Diactol
- Divit urto
- Doral
- Drisdol
- ercalciol
- ergocalciferol
- ergocalciferolum
- Ergorone
- Ertron
- Fortodyl
- Geltabs
- Hi-Deratol
- Infron
- Metadee
- Mina D2
- Mulsiferol
- Mykostin
- Oleovitamin D
- oleovitamin D2
- Osteil
- Ostelin
- Radiostol
- Radsterin
- Rodine C
- Rodinec
- Shock-ferol
- Sterogyl
- Uvesterol D
- Vio D
- Vio-D
- Viosterol
- vitamin D(2)
- Vitamina D2
- Vitavel-D
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | MECHNRXZTMCUDQ-RKHKHRCZSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 |
| IUPAC name chemrof:IUPAC_name | (1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]cyclohexanol |
| Molecular formula chemrof:molecular_formula | C28H44O |
| Molecular mass chemrof:molecular_mass | 396.659 |
| Monoisotopic mass chemrof:monoisotopic_mass | 396.339216, 396.33922 |
| SMILES string chemrof:smiles_string | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C |
Known URLs
51Where 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 |
|---|---|---|
| agr | agr:IND605848433 | enrich_references.chebi_xrefs |
| beilstein | beilstein:1916682 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=50-14-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28934 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.014 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.475.088 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.4444351.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5020233 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB00153 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB00153 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:2838 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/2838 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1536 | enrich_references.pubchem_identifier_url |
| foodb.food | foodb.food:FDB012811 | enrich_references.chebi_xrefs |
| gmelin | gmelin:1310395 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VS041H42XC | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000900 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.907K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C05441 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00187 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C05441 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D00187 | enrich_references.pubchem_identifier_url |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMST03010001 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMST03010001 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=35499 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=VITAMIN_D2 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29029 | enrich_references.pubchem_identifier_url |
| patent | patent:US1680818 | enrich_references.chebi_xrefs |
| patent | patent:US1871136 | enrich_references.chebi_xrefs |
| patent | patent:US1902785 | enrich_references.chebi_xrefs |
| patent | patent:US2030792 | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:D2V | enrich_references.chebi_xrefs |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA449484 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/6K4VWBXB6WH2 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1536 | enrich_references.pubchem_identifier_url |
| pmc | pmc:PMC6578466 | enrich_references.chebi_xrefs |
| ppdb | ppdb:107 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5280793 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2811 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=088693 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24362707 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24780068 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24854739 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31199458 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31614966 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31987498 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/32784944 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/34302325 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/4018 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q139200 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Ergocalciferol | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d86c61c3-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9099-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 8c965977-d7eb-4064-9fdb-935eb4368d3f | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9098-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-909a-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9097-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9095-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9d92-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9096-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9d90-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9d93-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9d8f-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9d91-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (62 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-d0cbf93dfb1df91a",
"prefLabel": [
{
"@value": "Vitamin D2",
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{
"@value": "(1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]cyclohexanol",
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{
"@value": "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol",
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{
"@value": "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol",
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{
"@value": "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol",
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{
"@value": "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol",
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{
"@value": "9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3β,5Z,7E,22E)-",
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{
"@value": "9,10-Secoergosta-5,7,10(19),22-tetraen-3β-ol",
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{
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{
"@value": "Buco-D",
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{
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{
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},
{
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},
{
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}
},
{
"@value": "Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cyclohexanol, 4-methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-",
"@language": "en",
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}
},
{
"@value": "D-Arthin",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "D-Tracetten",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-14-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-14-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Davitin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-14-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-14-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "De-Rat Concentrate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-14-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-14-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Decaps",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Dee-Osterol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-14-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-14-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dee-Ron",
"@language": "en",
"@lang": "en",
"provenance": {
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