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Rubratoxin A

CAT: 0013-GTR19198550-02Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198550-02Size:500 µg
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Description
Rubratoxin A
CAS Number
22467-31-8
Field of Research
Metabolism Research
Smiles
[H][C@]1 (CC=CC (=O) O1) [C@@H] (O) [C@@]1 ([H]) CC2=C (C (=O) OC2O) [C@@] ([H]) ([C@H] (O) CCCCCC) [C@@H] (O) C2=C (C1) C (=O) OC2=O |c:3,34, t:14|
Molecular Formula
C26H32O11
Molecular Weight
520.531
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rubratoxin A

Rubratoxin A is a mycotoxin produced by fungi such as Penicillum rubrum and Penicillum purpurogenum, which are common soil fungi that sometimes contaminate animal feeds. Rubratoxins have been shown to be hepatotoxic, nephrotoxic, and splenotoxic. Studies on Rubratoxin A however have also indicated it may also have valuable antitumor and antimetastatic effects. (A2985, A2988)

CAS Number22467-31-8
PubChem CID56840856
IUPAC Name(3S)-3,13-dihydroxy-2-[(1S)-1-hydroxyheptyl]-10-[(S)-hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
Molecular FormulaC26H32O11
Molecular Weight520.5
XLogP1.4
Topological Polar Surface Area177
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity1050
SMILES
CCCCCC[C@@H](C1[C@@H](C2=C(CC(CC3=C1C(=O)OC3O)[C@@H](C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
InChI
InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3/t12?,15-,16?,20?,21-,22+,23?/m0/s1
InChIKey
XOEFANNJIKAWGX-MQXBNGFTSA-N
Chemical Structure
2D Structure
2D structure of Rubratoxin A
CAS: 22467-31-8
CID: 56840856
Formula: C26H32O11
MW: 520.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.5
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass520.19446183
Monoisotopic Mass520.19446183
Topological Polar Surface Area177 Ų
Heavy Atom Count37
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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