Consensus flow list

1-deoxy-1-(methylamino)-d-glucitol

fo-67a9a5ce953d369c

Identity

Type
NeutralMolecule
CAS
6284-40-8
EC
228-506-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1-deoxy-1-(methylamino)-d-glucitol

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

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MBBZMMPHUWSWHV-BDVNFPICSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
IUPAC name chemrof:IUPAC_name 1-deoxy-1-(methylamino)-d-glucitol
Molecular formula chemrof:molecular_formula C7H17NO5
Molecular mass chemrof:molecular_mass 195.215
Monoisotopic mass chemrof:monoisotopic_mass 195.11067, 195.110673
SMILES string chemrof:smiles_string CNCC(O)C(O)C(O)C(O)CO

Known URLs

27

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=6284-40-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59732 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.025.916 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0023244 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB09415 enrich_references.pubchem_identifier_url
drugcentral.org https://drugcentral.org/drugcard/5194 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=759607 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1200570 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G20950LN enrich_references.pubchem_identifier_url
gnome.glyomics.org https://gnome.glyomics.org/StructureBrowser.html?focus=G20950LN enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6HG8UB2MUY enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0240291 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.375E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D01796 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D01796 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5424 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=60773 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61828 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1200570 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8567 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=008870 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/24257040 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24273165 enrich_references.chebi_xrefs
reaxys reaxys:385906 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/6704 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q288875 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Meglumine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
00d9c2f4-4b33-4a31-9de5-5bc18a018d53 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ad68c53e-e25e-4d0a-a437-99fd872c5837 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fd640945-a2e5-4866-a7ce-c543338628bc Environmental → Air → Indoor EF 3.1 kg 2
c89e557c-b4cf-46de-a17d-597e1c1943e0 Environmental → Air → Long-term EF 3.1 kg 0
5c0a59b5-d86f-4e28-b1eb-4128604d0fd4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a305b23e-db64-474c-a0e9-f7a9202cd7fd Environmental → Air → Unknown EF 3.1 kg 2
edeef3ce-9368-4604-ac62-bafffdabcfd4 Environmental → Ground → Agricultural EF 3.1 kg 2
148d97eb-76f1-45a0-aa58-dfb500cb1908 Environmental → Ground → Non-agricultural EF 3.1 kg 2
33360aec-62aa-4573-b9d4-2e4dd2f17f0f Environmental → Ground → Unknown EF 3.1 kg 2
6bbf44c5-0145-4a34-a4e0-3677b69b17ac Environmental → Water → Long-term EF 3.1 kg 0
713e220b-25be-4873-a367-ecc3550692d1 Environmental → Water → Ocean EF 3.1 kg 2
c26e9964-1448-43f8-bdfe-65d149c60ab2 Environmental → Water → Surface water EF 3.1 kg 2
c802ef0d-3f59-4f1c-a902-3bdf41034c98 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-67a9a5ce953d369c",
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    {
      "@value": "1-deoxy-1-(methylamino)-d-glucitol",
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  ],
  "altLabel": [
    {
      "@value": "(2R,3R,4R,5S)-6-Methylaminohexane-1,2,3,4,5-pentaol",
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        ],
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      }
    },
    {
      "@value": "1-deoxy-1-methylaminosorbitol",
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    },
    {
      "@value": "D-(-)-N-Methylglucamine",
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    },
    {
      "@value": "D-Glucitol, 1-deoxy-1-(methylamino)-",
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    },
    {
      "@value": "Glucitol, 1-deoxy-1-(methylamino)-, D-",
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    },
    {
      "@value": "Methylglucamin",
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    },
    {
      "@value": "Methylglucamine",
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        ],
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      }
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    {
      "@value": "N,N-Methyl-2,7-octadienylglucamine",
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    {
      "@value": "N-Methyl-D(-)-glucamine",
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    {
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    },
    {
      "@value": "N-Methylglucamine",
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    {
      "@value": "N-Methylsorbitylamine",
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    },
    {
      "@value": "Sorbitol, 1-deoxy-1-methylamino-",
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