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6217-54-5 molecular structure
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(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid

ChemBase ID: 3406
Molecular Formular: C22H32O2
Molecular Mass: 328.48828
Monoisotopic Mass: 328.24023026
SMILES and InChIs

SMILES:
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
Canonical SMILES:
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
InChI:
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKey:
MBMBGCFOFBJSGT-SFGLVEFQSA-N

Cite this record

CBID:3406 http://www.chembase.cn/molecule-3406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
docosa-4,7,10,13,16,19-hexaenoic acid
IUPAC Traditional name
(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
docosa-4,7,10,13,16,19-hexaenoic acid
Synonyms
Docosa-4,7,10,13,16,19-Hexaenoic Acid
cervonic acid
DHA
Docosahexaenoic acid
CAS Number
6217-54-5
PubChem SID
160966846
46506213
PubChem CID
5353594
445580
CHEBI ID
28125
CHEMBL
367149
Chemspider ID
393183
Unique Ingredient Identifier
ZAD9OKH9JC
Wikipedia Title
Docosahexaenoic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.8854985  H Acceptors
H Donor LogD (pH = 5.5) 6.044041 
LogD (pH = 7.4) 4.2766905  Log P 6.752465 
Molar Refractivity 111.3892 cm3 Polarizability 40.37345 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 
Log P 6.83  LOG S -6.25 
Solubility (Water) 1.86e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
-44°C expand Show data source
Boiling Point
446.7°C expand Show data source
Density
0.943 g/cm3 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB03756 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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