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Berteroin

CAT: 0931-T26776-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26776-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4430-42-6
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
Berteroin is an erucin homolog and potential antioxidant. It is present in cruciferous vegetables, including rucola salad leaves, Chinese cabbage and mustard oil. It decreases the release of pro-inflammatory cytokines in LPS-stimulated macrophages. It also decreases expression of androgen receptors in prostate cancer cells.
Smiles
C(CCN=C=S)CCSC
Molecular Formula
C7H13NS2
Molecular Weight
175.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Berteroin

Berteroin is an isothiocyanate.

CAS Number4430-42-6
PubChem CID206037
IUPAC Name1-isothiocyanato-5-methylsulfanylpentane
Molecular FormulaC7H13NS2
Molecular Weight175.3
XLogP3.3
Topological Polar Surface Area69.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count10
Formal Charge0
Complexity108
SMILES
CSCCCCCN=C=S
InChI
InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
InChIKey
HBVIMVJTUQNSEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Berteroin
CAS: 4430-42-6
CID: 206037
Formula: C7H13NS2
MW: 175.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight175.3
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass175.04894177
Monoisotopic Mass175.04894177
Topological Polar Surface Area69.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity108
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
540042Berteroin

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