Agaric Acid
Basic information
- CAS
666-99-9- Standard SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O- InChIKey
HZLCGUXUOFWCCN-UHFFFAOYSA-N- Molecular formula
- C22H40O7
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.27740361
Overview
Agaric acid is a carbonyl compound.
Names & identifiers
- Preferred name
- Agaric Acid
- IUPAC
- 2-hydroxynonadecane-1,2,3-tricarboxylic acid
- English name
- Agaric acid
- Molecular formula
- C22H40O7
- Molecular weight
- 416.55
Names & synonyms
Agaric acidAgaricic acid666-99-9Agaricinic acidAgaricinLaricic acid2-Hydroxynonadecane-1,2,3-tricarboxylic acidn-Hexadecylcitric acidalpha-Cetylcitric acid2-Hydroxy-1,2,3-nonadecanetricarboxylic acidAGARICINUMDTXSID2046705
Show more names
agaricNSC 60429NSC 65690laricicacidAGARIC ACID(P)acidum agaricinicum
DTXCID0026705alpha-cetyl citric acid2XE342S7L6NSC-60429NSC-656902-Hydroxy-1,2,3-nona-decane-tricarboxylic acidRefChem:56637(+-)-AGARICIC ACID
Database identifiers
- CAS
666-99-9- PubChem CID
- 12629
- DTXSID
DTXSID2046705- ChEMBL
CHEMBL78764- ChEBI
CHEBI:210703- UNII
- 2XE342S7L6
- EC Number
- 211-566-5
- Nikkaji
- J85J
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 20
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 478
Experimental & physicochemical properties
Collision Cross Section213.1 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 142 ° · 142° (dec)
- alpha
- 19 · D19 -9° (NaOH)
- Boiling point
- 454.85 °C · 454.85°C (rough estimate)
- Density
- 1.0867 · 1.0867 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Aqueous Base (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 2.93 · 2.93±0.36(Predicted)
- color
- Pale Beige
- Merck
- 13 · 13,186
- 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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- RA5365000
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesAgaric 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.
UsesAgaric Acid has been used as antiperspirant.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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