Consensus flow list

Palustric Acid

fo-962a9c6fc21aa09b

Identity

Type
Neutral molecule
CAS
1945-53-5
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Palustric Acid

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

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MLBYBBUZURKHAW-MISYRCLQSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
IUPAC name chemrof:IUPAC_name (1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
Molecular formula chemrof:molecular_formula C20H30O2
Molecular mass chemrof:molecular_mass 302.458
Monoisotopic mass chemrof:monoisotopic_mass 302.22458
SMILES string chemrof:smiles_string CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C(=O)O)C1CC2

Known URLs

11

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=1945-53-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29660 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90858759 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A2QAG30V3T enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J12.734E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C12077 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C12077 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=69798 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/443613 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27110213 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Palustric_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2ab1b690-b4a1-4dce-869a-5754c33ba153 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5a6b3f79-140d-4848-99cc-26ac45ba7450 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5117c2b5-13b2-4fd9-b82b-489f91224e9f Environmental → Air → Indoor EF 3.1 kg 2
dab32343-4a6a-4bd4-bbea-c2f24d7a3162 Environmental → Air → Long-term EF 3.1 kg 0
95053472-7dbf-42d1-852f-cd82c62a3235 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
41e35ff7-099f-41dc-88d1-8e4659a30b8d Environmental → Air → Unknown EF 3.1 kg 2
71494eed-543a-40ee-aa37-99dae9d71152 Environmental → Ground → Agricultural EF 3.1 kg 2
7ba98eec-f78b-4855-9d9f-6110b93107a2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b35e16f7-48a3-446c-a897-1033210bd1af Environmental → Ground → Unknown EF 3.1 kg 2
7d49c87e-29cb-475e-b26f-ff7120ecf46b Environmental → Water → Long-term EF 3.1 kg 0
a9405698-fa38-42f9-a6a0-e821656948ff Environmental → Water → Ocean EF 3.1 kg 2
66a39f10-9678-4c82-a0e6-ad99f69e43de Environmental → Water → Surface water EF 3.1 kg 2
e5663fe2-41ee-4490-b4ce-05e9f99a22bd Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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