(+)-Biotin (C10H16N2O3S)
BMRB entry bmse000227
Entry DOI: doi:10.13018/BMSE000227
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Perrine Plisson, Mark E. Anderson, Catherine Bougault, John L. Markley
NMR-STAR file:
bmse000227.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000227.molAll files for
bmse000227Time Domain Data:
bmse000227.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C1 | 186.53 | 1 |
| C4 | C4 | 40.06 | 1 |
| C2 | C5 | 28.42 | 1 |
| C1 | C6 | 31.018 | 1 |
| C3 | C7 | 30.43 | 1 |
| C7 | C8 | 58.09 | 1 |
| C5 | C10 | 42.48 | 1 |
| C6 | C11 | 62.99 | 1 |
| C10 | C13 | 168.12 | 1 |
| C9 | C16 | 64.73 | 1 |
| H23 | H17 | 2.185 | 1 |
| H24 | H18 | 2.185 | 1 |
| H19 | H19 | 1.597 | 1 |
| H20 | H20 | 1.597 | 1 |
| H17 | H21 | 1.41 | 1 |
| H18 | H22 | 1.41 | 1 |
| H21 | H23 | 1.712 | 2 |
| H22 | H24 | 1.597 | 2 |
| H28 | H25 | 3.35 | 1 |
| H25 | H26 | 2.995 | 1 |
| H26 | H27 | 2.770 | 1 |
| H27 | H28 | 4.60 | 1 |
| H29 | H31 | 4.43 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000227/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000227/nmr/set01/spectra/1H_13C_HSQC.png)