Hydroxyvalerenic acid

CAT: 0926-FH65427-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-FH65427-01Size:1 mg

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CAS Number

1619-16-5

Smiles

C[C@@H]1CC[C@H] (C2=C (C[C@H] ([C@H]12) O) C) /C=C (\C) /C (=O) O

Molecular Formula

C15H22O3

Molecular Weight

250.33 g/mol

Controlled

Chemical Information

Hydroxyvalerenic acid

Hydroxyvalerenic Acid has been reported in Valeriana officinalis with data available.

CAS Number	1619-16-5
PubChem CID	6537505
IUPAC Name	(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Molecular Formula	C15H22O3
Molecular Weight	250.33
XLogP	2.1
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	419

SMILES

C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O

InChI

InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1

InChIKey

XJNQXTISSHEQKD-UNXUOHHUSA-N

Chemical Structure

2D Structure

CAS: 1619-16-5

CID: 6537505

Formula: C15H22O3

MW: 250.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.33
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	250.15689456
Monoisotopic Mass	250.15689456
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	419
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GCA27937-01	4-Hydroxyvaleric Acid Sodium Salt
FP45123-01	Poly (3-hydroxybutyric acid-co-3-hydroxyvaleric acid)
FH66315-01	DL-2-Hydroxyvaleric acid sodium salt
FR11870-01	Ribonucleic acid free acid
G-3600-01	D-Glucuronic acid, free acid
HXC53910	Acid-PEG2-SS-PEG2-acid
HXC88802-01	(3R) -3-Aminodecanoic acid, trifluoroacetic acid
TSA90819-01	Glycosmisic acid
FK74528-01	Kaurenoic acid
FI37886	Isonicotinic acid

Catalog	Name
TN1753	Hydroxyvalerenic acid
HY-N7262R	Hydroxyvalerenic acid (Standard)
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
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)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)