Consensus flow list

16-methylheptadecanoic Acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1)

fo-0cc1c066cfd0b216

Identity

Type
MolecularComplex
CAS
71902-01-7
EC
276-171-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 16-methylheptadecanoic Acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1)

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

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DAPHOROYFQLVHF-DAPNYWPISA-N, NCHJGQKLPRTMAO-XWVZOOPGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H36O2.C5H12O6/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;6-1-2(7)3(8)4(9)5(10)11/h17H,3-16H2,1-2H3,(H,19,20);2-11H,1H2/t;2-,3+,4-/m.0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)CCCCCCCCCCCCCCC(=O)O.OC[C@H](O)[C@@H](O)[C@H](O)C(O)O
IUPAC name chemrof:IUPAC_name 16-methylheptadecanoic Acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1)
Molecular formula chemrof:molecular_formula C23H48O8, C24H46O6
SMILES string chemrof:smiles_string CC(C)CCCCCCCCCCCCCCC(=O)O.OCC(O)C(O)C(O)C(O)O

Known URLs

13

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=54392-26-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=71902-01-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.069.226 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.285 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/01S2G2C1E4 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.540.936A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/172936 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/73335012 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/78178631 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91886584 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1310513 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q134578807 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27231446 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3b114008-47d0-4205-94eb-d6089935f99b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
404de192-865f-45e6-a11d-4dfdf028ccc6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7e1e40dc-beea-438e-887a-10785977ba75 Environmental → Air → Indoor EF 3.1 kg 4
af0a350b-60f5-4e5c-814e-1910e5ed3a7a Environmental → Air → Long-term EF 3.1 kg 0
b916fd60-21e2-4629-b50d-bea8eb3ff5bf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
310c205d-d864-43e9-9d9a-3a28c0817040 Environmental → Air → Unknown EF 3.1 kg 4
f0b9fc0e-2c4c-41cf-8d6f-95332489aba2 Environmental → Ground → Agricultural EF 3.1 kg 4
2a8bb05e-4cb9-4439-bb25-95908d88b848 Environmental → Ground → Non-agricultural EF 3.1 kg 4
390a3780-90f5-482b-8830-3a919e9af8c5 Environmental → Ground → Unknown EF 3.1 kg 4
c2328362-df64-40ba-97ff-d688e8eed09c Environmental → Water → Long-term EF 3.1 kg 0
8e9b3abe-ef6b-4e28-979a-0aa50d7e9dca Environmental → Water → Ocean EF 3.1 kg 4
0cb36960-279c-4490-8509-ad32a1458e45 Environmental → Water → Surface water EF 3.1 kg 4
414093b1-90a1-4917-a4c1-ebd0ba792c49 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 
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  "@type": [
    "https://w3id.org/chemrof/MolecularComplex"
  ]
}

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