2-hydroxyoctanoic Acid (C8H16O3)

View large 3D structure

BMRB entry bmse000572

Entry DOI: doi:10.13018/BMSE000572
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000572.str

NMR-STAR

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Structure file (mol/sdf):

bmse000572.mol

All files for

bmse000572

Time Domain Data:

bmse000572.zip

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 - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C5C427.0831
C4C531.0591
C3C633.7051
C6C736.7091
C2C824.6931
C7C975.1081
C1C1016.1081
C8C11184.6471
H21H121.2764
H22H131.2764
H19H141.2764
H20H151.2764
H23H161.6892
H23H161.6112
H24H171.6892
H24H171.6112
H17H181.2764
H18H191.2764
H15H201.2764
H16H211.2764
H25H224.0111
H14H230.8541
H12H240.8541
H13H250.8541

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000572_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000572_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000572_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000572_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000572_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000572_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000572_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000572_8.zip