Apocholic Acid (C24H38O4)

View large 3D structure

BMRB entry bmse000733

Entry DOI: doi:10.13018/BMSE000733
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000733.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000733.mol

All files for

bmse000733

Time Domain Data:

bmse000733.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
C23C538.2401
C20C644.7274
C20C637.0524
C20C633.7604
C24C749.3141
C15C844.7274
C15C837.0524
C15C833.7604
C17C9129.6051
C19C10140.9271
C18C1148.9691
C21C1274.5234
C21C1273.6494
C13C1337.2084
C13C1336.4454
C13C1334.6884
C13C1332.1234
C13C1329.6974
C13C1329.5824
C13C1328.7724
C13C1326.9474
C11C1437.2084
C11C1436.4454
C11C1434.6884
C11C1432.1234
C11C1429.6974
C11C1429.5824
C11C1428.7724
C11C1426.9474
C5C1537.2084
C5C1536.4454
C5C1534.6884
C5C1532.1234
C5C1529.6974
C5C1529.5824
C5C1528.7724
C5C1526.9474
C6C1637.2084
C6C1636.4454
C6C1634.6884
C6C1632.1234
C6C1629.6974
C6C1629.5824
C6C1628.7724
C6C1626.9474
C8C1737.2084
C8C1736.4454
C8C1734.6884
C8C1732.1234
C8C1729.6974
C8C1729.5824
C8C1728.7724
C8C1726.9474
C7C1837.2084
C7C1836.4454
C7C1834.6884
C7C1832.1234
C7C1829.6974
C7C1829.5824
C7C1828.7724
C7C1826.9474
C12C1937.2084
C12C1936.4454
C12C1934.6884
C12C1932.1234
C12C1929.6974
C12C1929.5824
C12C1928.7724
C12C1926.9474
C14C2044.7274
C14C2037.0524
C14C2033.7604
C2C2126.4441
C3C2221.9681
C10C2337.2084
C10C2336.4454
C10C2334.6884
C10C2332.1234
C10C2329.6974
C10C2329.5824
C10C2328.7724
C10C2326.9474
C16C2474.5234
C16C2473.6494
C4C2537.2084
C4C2536.4454
C4C2534.6884
C4C2532.1234
C4C2529.6974
C4C2529.5824
C4C2528.7724
C4C2526.9474
C1C2619.6131
C9C2737.2084
C9C2736.4454
C9C2734.6884
C9C2732.1234
C9C2729.6974
C9C2729.5824
C9C2728.7724
C9C2726.9474
C22C28186.3621
H62H292.5494
H62H291.8034
H62H291.4154
H59H302.5494
H59H301.8034
H59H301.4154
H63H324.056
H63H323.654
H56H331.8034
H56H331.4154
H56H332.2024
H57H341.8034
H57H341.4154
H57H342.2024
H52H351.8034
H52H351.4154
H52H352.2024
H53H361.8034
H53H361.4154
H53H362.2024
H40H371.8034
H40H371.4154
H40H372.2024
H41H381.8034
H41H381.4154
H41H382.2024
H42H391.8034
H42H391.4154
H42H392.2024
H43H401.8034
H43H401.4154
H43H402.2024
H46H411.8034
H46H411.4154
H46H412.2024
H47H421.8034
H47H421.4154
H47H422.2024
H44H431.8034
H44H431.4154
H44H432.2024
H45H441.8034
H45H441.4154
H45H442.2024
H54H451.8034
H54H451.4154
H54H452.2024
H55H461.8034
H55H461.4154
H55H462.2024
H58H472.5494
H58H471.8034
H58H471.4154
H33H480.7921
H34H490.7921
H32H500.7921
H37H510.8611
H35H520.8611
H36H530.8611
H50H541.8034
H50H541.4154
H50H542.2024
H51H551.8034
H51H551.4154
H51H552.2024
H60H564.056
H60H563.654
H38H571.8034
H38H571.4154
H38H572.2024
H39H581.8034
H39H581.4154
H39H582.2024
H30H601.0111
H29H611.0111
H31H621.0111
H48H641.8034
H48H641.4154
H48H642.2024
H49H651.8034
H49H651.4154
H49H652.2024

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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_8.zip