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D (+) -Biotin for biochemistry

CAT: 1288-1188GR001Size: 1 gDry Ice: NoHazardous: No
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CAS Number
58-85-5

Chemical Information

Biotin

Biotin is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a coenzyme, a cofactor, a prosthetic group, a nutraceutical, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite and a fundamental metabolite. It is a vitamin B7 and a member of biotins. It is a conjugate acid of a biotinate.

CAS Number58-85-5
PubChem CID171548
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Molecular FormulaC10H16N2O3S
Molecular Weight244.31
XLogP0.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity298
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Chemical Structure
2D Structure
2D structure of Biotin
CAS: 58-85-5
CID: 171548
Formula: C10H16N2O3S
MW: 244.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.31
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass244.08816355
Monoisotopic Mass244.08816355
Topological Polar Surface Area104 Ų
Heavy Atom Count16
Formal Charge0
Complexity298
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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