Consensus flow list

2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide

fo-fd28d0c15eec550a

Identity

Type
NeutralMolecule
CAS
81-13-0
EC
201-327-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide

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

Alternative labels

47

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SNPLKNRPJHDVJA-ZETCQYMHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)(CO)[C@@H](O)C(=O)NCCCO
IUPAC name chemrof:IUPAC_name (+)-Panthenol
Molecular formula chemrof:molecular_formula C9H19NO4
Molecular mass chemrof:molecular_mass 205.254
Monoisotopic mass chemrof:monoisotopic_mass 205.131408, 205.13141
SMILES string chemrof:smiles_string CC(C)(CO)C(O)C(=O)NCCCO

Known URLs

31

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=81-13-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27373 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.208 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3022906 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB09357 enrich_references.pubchem_identifier_url
drugcentral drugcentral:838 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/838 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1200979 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1O6C93RI7Z enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0004231 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.605A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C05944 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00193 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C05944 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00193 enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA08020198 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51291 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C47481 enrich_references.pubchem_identifier_url
patent patent:CH227706 enrich_references.chebi_xrefs
patent patent:GB582156 enrich_references.chebi_xrefs
patent patent:US2413077 enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1200979 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131204 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=128871 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/24506320 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24759689 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25040679 enrich_references.chebi_xrefs
reaxys reaxys:1724947 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/22701 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q47495755 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Dexpanthenol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
265984d8-a1ff-4a51-947f-2a026cffd7c4 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bb35c65b-50f5-4609-ac2f-d8a2f0a537d8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
300b9f0a-cb7d-465c-b444-d899af6aa841 Environmental → Air → Indoor EF 3.1 kg 4
c97861c9-d32f-492f-a6e6-5b39406951c0 Environmental → Air → Long-term EF 3.1 kg 0
13dbc475-6ca8-4c33-86a5-7fc65ca87bbf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c9a7bff8-8dd3-4e4f-893f-115001b21f2f Environmental → Air → Unknown EF 3.1 kg 4
019c7104-8a83-41b8-875c-833b324700f1 Environmental → Ground → Agricultural EF 3.1 kg 4
14428794-83e7-4399-810a-9452c9c9d874 Environmental → Ground → Non-agricultural EF 3.1 kg 4
b64614c0-5ac8-49b1-a654-d960e79d4f69 Environmental → Ground → Unknown EF 3.1 kg 4
8b75eecc-7fe2-4c2f-8a27-f70358a1bf96 Environmental → Water → Long-term EF 3.1 kg 0
421b882a-a7bd-405f-aa8a-07256b92926b Environmental → Water → Ocean EF 3.1 kg 4
b80e34a8-b3db-4ef7-8c10-2beb87c3d337 Environmental → Water → Surface water EF 3.1 kg 4
c031e177-09b7-438e-89fb-eee72eaddb6c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-fd28d0c15eec550a",
  "prefLabel": [
    {
      "@value": "2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide",
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      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "(+)-Panthenol",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      "@value": "Bepanthen",
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    },
    {
      "@value": "Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (2R)-",
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    },
    {
      "@value": "Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-",
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      "@value": "Corneregel",
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    },
    {
      "@value": "Cornergel",
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          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cozyme",
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    },
    {
      "@value": "D(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide",
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      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "D(+)-Panthenol",
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    {
      "@value": "D(+)-Pantothenyl alcohol",
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      }
    },
    {
      "@value": "D(+)-α,γ-Dihydroxy-N-(3-hydroxypropyl)-β,β-dimethylbutyramide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "D-P-A Injection",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "D-Panthenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "d-Panthenol 50",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "D-Panthenol 75L",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-13-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "D-Panthenol Care",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-13-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "d-Pantothenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "d-Pantothenyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dexpanthenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dolobene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-13-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ilopan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Intrapan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-13-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Motilyn",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "N-Pantoyl-propanolamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Panadon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Pantenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-13-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Panthenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27373"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Panthenol 50W",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Panthenol, (+)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=81-13-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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