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666-99-9 molecular structure
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1-hexadecyl-2-hydroxypropane-1,2,3-tricarboxylic acid

ChemBase ID: 134340
Molecular Formular: C22H40O7
Molecular Mass: 416.5488
Monoisotopic Mass: 416.27740362
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
Canonical SMILES:
CCCCCCCCCCCCCCCCC(C(C(=O)O)(CC(=O)O)O)C(=O)O
InChI:
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey:
HZLCGUXUOFWCCN-UHFFFAOYSA-N

Cite this record

CBID:134340 http://www.chembase.cn/molecule-134340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hexadecyl-2-hydroxypropane-1,2,3-tricarboxylic acid
IUPAC Traditional name
1-hexadecyl-2-hydroxypropane-1,2,3-tricarboxylic acid
Synonyms
2-Hydroxy-1,2,3-nona-decane-tricarboxylic acid
Agaricic acid
Agaricin
Agaric acid
CAS Number
666-99-9
EC Number
211-566-5
MDL Number
MFCD00002665
PubChem SID
162228616
24891123
PubChem CID
12629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7384 external link Add to cart Please log in.
Data Source Data ID
PubChem 12629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5616117  H Acceptors
H Donor LogD (pH = 5.5) 3.30429 
LogD (pH = 7.4) -1.3286259  Log P 5.8888288 
Molar Refractivity 109.2134 cm3 Polarizability 43.47104 Å3
Polar Surface Area 132.13 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
RA5365000 expand Show data source
German water hazard class
3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7384 external link
Application
Agaric acid (Agaricic acid), an inducer of mitochondrial permeability transition (MPT), is used to study the MPT process at the level of the ADP and ATP exchange via the adenine nucleotide carrier/translocase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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