Agaricinic acid

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CAS Number

666-99-9

MDL Number

MFCD00002665

Smiles

CCCCCCCCCCCCCCCCC (C (=O) O) C (CC (=O) O) (C (=O) O) O

Molecular Formula

C22H40O7

Molecular Weight

416.55 g/mol

Controlled

Chemical Information

Agaric Acid

Agaric acid is a carbonyl compound.

CAS Number	666-99-9
PubChem CID	12629
IUPAC Name	2-hydroxynonadecane-1,2,3-tricarboxylic acid
Molecular Formula	C22H40O7
Molecular Weight	416.5
XLogP	6.5
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	20
Heavy Atom Count	29
Formal Charge	0
Complexity	478

SMILES

CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)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

Chemical Structure

2D Structure

CAS: 666-99-9

CID: 12629

Formula: C22H40O7

MW: 416.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	416.5
XLogP3	6.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	20
Exact Mass	416.27740361
Monoisotopic Mass	416.27740361
Topological Polar Surface Area	132 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	478
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FR11870-01	Ribonucleic acid free acid
HXC53910	Acid-PEG2-SS-PEG2-acid
G-3600-01	D-Glucuronic acid, free acid
HXC88802-01	(3R) -3-Aminodecanoic acid, trifluoroacetic acid
TSA90819-01	Glycosmisic acid
FK74528-01	Kaurenoic acid
FI37886	Isonicotinic acid
FI179943-01	Isodeoxycholic acid
YGA93275-01	Gambogenic acid
YEA13505-01	Uncaric acid

Catalog	Name
TRC-A425628-1G	Agaricinic Acid
M2859	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
OR1071368-01	Acid-apeg6-acid
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
001909-01	Diatrizoic acid (Amidotrizoic Acid)
290763	Tartronic Acid (Hydroxymalonic Acid)
MBS635460-01	Okadaic Acid, Free Acid
MBS8506271-01	Fumalic acid (Ferulic acid)