Dotriacontanoic acid

  • GreenMolBD CID : 2830
  • Molecular Formula : C32H64O2
  • Molecular Weight : 480.862
  • Exact Molecular Mass : 480.491
  • IUPAC Name : dotriacontanoic acid
  • InChI : InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)
  • InChI Key : ICAIHSUWWZJGHD-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Straight chain fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Organic oxides; Hydrocarbon derivatives; Carbonyl compounds;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Very long-chain fatty acid; Straight chain fatty acid; Monocarboxylic acid or derivatives; Carboxylic acid; Carboxylic acid derivative; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Carbonyl group; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
11.7939 37.3 1 2 34 30 0 0 15.182 805.331 594.874 0.597099

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-358.282327 1.66 -4.979 -10.98338 1.02465 6.004

4. Compound Reactivity

DLP nRFG nLMR
12 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 38.5258 1530.75 0.742361 Moderate None None Degradable 2.24E-10 0.00181995

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No No Yes Yes Yes

7. Synonyms

Name
DOTRIACONTANOIC ACID
Lacceroic acid
Lacceric acid
3625-52-3
C32:0
CHEMBL1917282
CHEBI:76215
UNII-PB0234915O
dotriacontanoicacid
AC1L2DRQ
SCHEMBL196790
CTK4H6151
DTXSID30189791
BDBM50357391
LMFA01010032
AKOS027324841
PB0234915O
AK318394
LP086521
UNII-CKJ5537111 component ICAIHSUWWZJGHD-UHFFFAOYSA-N

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Dotriacontanoic acid
Ichnocarpus frutescens 9
Jasminum sambac L. Root 9

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
198 dual specificity phosphatase 3 DUSP3 Homo sapiens 100 630399
199 Dual specificity protein phosphatase (VHR) Homo sapiens >100000 10.1016/j.bmcl.2011.09.023 21962577
203 Hematopoietic protein-tyrosine phosphatase (HEPTP) Homo sapiens >100000 10.1016/j.bmcl.2011.09.023 21962577
206 protein tyrosine phosphatase, non-receptor type 7 PTPN7 Homo sapiens 100 630402

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
162222318Chembase.cnSource URLSource Detail128002Source Record URL
57330335NovoSeekSource URLSource Detail19255Source Record URL
316966063ParchemSource URLSource Detail26974Source Record URL
162844468ChemTikSource URLSource DetailCTK4H6151Source Record URL
241075827ChemMolSource URLSource Detail99084931Source Record URL
104347363ABI ChemSource URLSource DetailAC1L2DRQSource Record URL
317880321AKos Consulting & SolutionsSource URLSource DetailAKOS027324841Source Record URL
354312813iChemical Technology USA IncSource URLSource DetailEBD3483578Source Record URL