Citrinin

CAT: 1299-RM-C206400-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C206400-01Size:10 mg

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CAS Number

518-75-2

Synonyms

(-) -citrinin; 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid

Molecular Formula

C13H14O5

Molecular Weight

250.25

Target Alternative Name

Citrinin

Product Name Synonym

(-) -citrinin; 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid

Chemical Information

Citrinin

(-)-citrinin is a citrinin. It has a role as a Penicillium metabolite. It is an enantiomer of a (+)-citrinin.

CAS Number	518-75-2
PubChem CID	54680783
IUPAC Name	(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
Molecular Formula	C13H14O5
Molecular Weight	250.25
XLogP	1.7
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	536

SMILES

C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C

InChI

InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1

InChIKey

CBGDIJWINPWWJW-IYSWYEEDSA-N

Chemical Structure

2D Structure

CAS: 518-75-2

CID: 54680783

Formula: C13H14O5

MW: 250.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.25
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	250.08412354
Monoisotopic Mass	250.08412354
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	536
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes