Marvin  11130610152D          

 18 19  0  0  1  0            999 V2000
    0.4125   -1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6674   -2.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 18  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  1  9  1  6  0  0  0
  2 10  1  6  0  0  0
 18 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:15956

> <NAME>
biotin

> <DEFINITION>
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.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41236; CHEBI:13905; CHEBI:22882; CHEBI:22884; CHEBI:3108

> <SYNONYM>
Vitamin H; vitamin B7; D-Biotin; D-(+)-biotin; Coenzyme R; cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid; cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid; cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid; BIOTIN; 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid; (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid; (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid

> <IUPAC_NAME>
5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

> <INN>
biotinum; biotine; biotina; biotin

> <FORMULA>
C10H16N2O3S

> <MASS>
244.31172

> <MONOISOTOPIC_MASS>
244.08816

> <CHARGE>
0

> <SMILES>
[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])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

> <BEILSTEIN_REGISTRY_NUMBER>
86838

> <CAS_REGISTRY_NUMBER>
58-85-5

> <GMELIN_REGISTRY_NUMBER>
1918703

> <REAXYS_REGISTRY_NUMBER>
86838

> <CHEMIDPLUS>
58-85-5

> <DRUGBANK_ACCESSION>
DB00121

> <KEGG_COMPOUND_ACCESSION>
C00120

> <KEGG_DRUG_ACCESSION>
D00029

> <KNAPSACK_ACCESSION>
C00000756

> <LINCS_ACCESSION>
LSM-3994

> <METACYC_ACCESSION>
BIOTIN

> <NIST_CHEMISTRY_WEBBOOK>
58-85-5

> <PDBECHEM_ACCESSION>
BTN

> <WIKIPEDIA_ACCESSION>
Biotin

> <PUBMED_CENTRAL_CITATION>
PMC8089577

> <PUBMED_CITATION>
10064317; 10215065; 10577274; 11435506; 11481419; 11800048; 12055344; 12070309; 12603856; 12803839; 15012185; 15202718; 15272000; 15690449; 15863846; 15899401; 15992684; 16011464; 16195795; 16419467; 16676358; 16677798; 16704206; 16769720; 17297119; 1814646; 18202531; 18452485; 18509457; 19212411; 19319844; 19727438; 19928962; 20967359; 20974274; 2100006; 21248194; 21356565; 21373679; 21596550; 21871906; 25515858; 33346513; 33461365; 34077272; 8333586; 8750932; 9022537; 9038855; 9094878; 9164991; 9176832; 9371938; 9416479

$$$$