Consensus flow list

Misoprostol

fo-b605165f36354bcc

Identity

Type
Neutral molecule
CAS
59122-46-2
EC
664-288-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Misoprostol

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

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OJLOPKGSLYJEMD-URPKTTJQSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
IUPAC name chemrof:IUPAC_name Methyl 7-[(1r,2r,3r)-3-hydroxy-2-[(1e)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
Molecular formula chemrof:molecular_formula C22H38O5
Molecular mass chemrof:molecular_mass 382.541
Monoisotopic mass chemrof:monoisotopic_mass 382.271924
SMILES string chemrof:smiles_string CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC

Known URLs

16

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=59122-46-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63610 enrich_references.chebi_id_link
DrugBank https://go.drugbank.com/drugs/DB00929 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00419 enrich_references.chebi_xrefs
patent patent:BE827127 enrich_references.chebi_xrefs
patent patent:US3965143 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10945193 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10949752 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11136959 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1417145 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18690850 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19740175 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2109814 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3080288 enrich_references.chebi_xrefs
reaxys reaxys:4155643 enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Misoprostol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
39d0b147-94d7-4115-b68d-82a814c7bef9 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
7b4cd227-8475-4cac-bb0a-c0c842ba5bbe Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
3a225d26-0558-4a59-acfc-bb3dff11164b Environmental → Air → Indoor EF 3.1 kg 0
c3b17d66-ea90-4a67-9116-53d99327d104 Environmental → Air → Long-term EF 3.1 kg 0
eae0960c-f2b5-44c3-a479-5184abd37a0c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
d0096c43-028e-4631-a156-28639de44349 Environmental → Air → Unknown EF 3.1 kg 0
98d1dbab-e209-4cb4-840c-e236ab31c09b Environmental → Ground → Agricultural EF 3.1 kg 0
cbfdcb77-0e9e-418f-8460-d7ca5ba270f1 Environmental → Ground → Non-agricultural EF 3.1 kg 0
9e56ac9f-07a6-4660-9966-f32bfe274dc6 Environmental → Ground → Unknown EF 3.1 kg 0
8d15e916-dc6e-4ade-bd64-e4116340ff86 Environmental → Water → Long-term EF 3.1 kg 0
178ff072-9ecc-4bc4-9d7d-c80b8b421ff4 Environmental → Water → Ocean EF 3.1 kg 0
fde92ef8-461a-4315-8ea0-cc6a79aa0379 Environmental → Water → Surface water EF 3.1 kg 0
3c4527b8-6306-4688-a5e9-8d99774f7414 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b605165f36354bcc",
  "prefLabel": [
    {
      "@value": "Misoprostol",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+-)-methyl (1R,2R,3R)-3-hydroxy-2-((E)-(4RS)-4-hydroxy-4-methyl-1-octenyl)-5-oxocyclopentaneheptanoate",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(11-alpha,13E)-(+-)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      "@value": "Arthrotec",
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    },
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    },
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      "@value": "Isprelor",
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      "@value": "MeSH ID: D016595",
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    },
    {
      "@value": "Methyl (+-)-11-alpha,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate",
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    {
      "@value": "Methyl 7-[(1r,2r,3r)-3-hydroxy-2-[(1e)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "Misogon",
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    },
    {
      "@value": "Misoprost",
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    },
    {
      "@value": "Misoprostil",
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        ],
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    },
    {
      "@value": "misoprostolum",
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    },
    {
      "@value": "Misotac",
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    },
    {
      "@value": "Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, methyl ester, (11α,13E)-(±)-",
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  "properties": {
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      "rdfs:label": "IUPAC name",
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        "Methyl 7-[(1r,2r,3r)-3-hydroxy-2-[(1e)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate"
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      "attested_by": {
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      "@value": [
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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