Biotin
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Molecular Identity
Biotin
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID: 171548
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.
2D Structure
Properties
C10H16N2O3S
Molecular Formula
244.31
Molecular Weight
g/mol
244.0882
Exact Mass
Da
0.3
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
4
H-Bond Acceptors
298
Complexity
SMILES
Canonical SMILES
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2Isomeric SMILES
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2Synonyms(20)
biotind-biotin58-85-5vitamin HVitamin B7Bioepidermcoenzyme RFactor SBios IID(+)-BiotinD-(+)-Biotin(+)-BiotinBiotineBiotinaFactor S (vitamin)
Data from PubChem (NCBI)
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Drug Network
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