Methyl cholate, 3TMS derivative
- Formula: C34H66O5Si3
- Molecular weight: 639.1413
- IUPAC Standard InChI: InChI=1S/C34H66O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h23-30,32H,14-22H2,1-13H3/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m0/s1
- IUPAC Standard InChIKey: DQKFOBXAKZGIPX-VBGMGSDVSA-N
- CAS Registry Number: 6818-43-5
- Chemical structure:
This structure is also available as a 2d Mol file - Species with the same structure:
- Stereoisomers:
- 3α,7α,12β-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
- 3α,7β,12β-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
- 3α,7β,12α-Trihydroxy-5β-cholanoic acid, MeTMS
- 3α,7β,12α-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
- 3α,12α-Dihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
- Methyl 3-β,7-α,12-α-trihydroxy-5-βcholanoate, TMS
- 5α-cholanoate,3α,7α,12α-trihydroxy, methyl ester-trimethylsilyl ether
- 5β-cholanoate,3α,7α,12α-trihydroxy, methyl ester-trimethylsilyl ether
- allo-Cholanic acid, 3α,7α,12α-trihydroxy, Me-TMS
- allo-Cholanic acid, 3α,7α,12β-trihydroxy, Me-TMS
- allo-Cholanic acid, 3α,7β,12α-trihydroxy, Me-TMS
- allo-Cholanic acid, 3α,7β,12β-trihydroxy, Me-TMS
- allo-Cholanic acid, 3β,7α,12α-trihydroxy, Me-TMS
- allo-Cholanic acid, 3β,7α,12β-trihydroxy, Me-TMS
- allo-Cholanic acid, 3β,7β,12α-trihydroxy, Me-TMS
- allo-Cholanic acid, 3β,7β,12β-trihydroxy, Me-TMS
- Cholanic acid, 3α,7α,12β-trihydroxy, Me-TMS
- Cholanic acid, 3α,7β,12α-trihydroxy, Me-TMS
- Cholanic acid, 3α,7β,12β-trihydroxy, Me-TMS
- Cholanic acid, 3β,7α,12α-trihydroxy, Me-TMS
- Cholanic acid, 3β,7α,12β-trihydroxy, Me-TMS
- Cholanic acid, 3β,7β,12α-trihydroxy, Me-TMS
- Cholanic acid, 3β,7β,12β-trihydroxy, Me-TMS
- Other names: Cholan-24-oic acid, 3,7,12-tris[(trimethylsilyl)oxy]-, methyl ester, (3α,5β,7α,12α)-; 5β-Cholan-24-oic acid, 3α,7α,12α-tris(trimethylsiloxy)-, methyl ester; Methyl 3,7,12-tris[(trimethylsilyl)oxy]cholan-24-oate, (3α,5β,7α,12α)-; 3α,7α,12α-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether; 3-α,7-α,12-α-Trihydroxy-5-β-cholanoic acid, MeTMS; 5-β-Cholanoic acid, 3-α-7-α12-α-trihydroxy, methyl ester, TMS; Cholic acid, methyl ester, TMS; Cholic acid, trimethylsilyl ether-methyl ester; 3α,7α,12α-trihydroxy-5β-cholestanoic acid, trimethylsilyl ether-methyl ester
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Mass spectrum (electron ionization)
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| NIST MS number | 32126 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 5 CB | 3261. | Batta, Aggarwal, et al., 1995 | He, 100. C @ 2. min, 35. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tend: 278. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 3212. | Meng, Reyes, et al., 1997 | Program: not specified |
| Capillary | Methyl Silicone | 3212. | Meng and Sjövall, 1997 | 25. m/0.32 mm/0.25 μm; Program: 60 0C 30 K/min -> 210 0C (1.5 min) 2.5 K/min -> 320 0C (20 min) |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Batta, Aggarwal, et al., 1995
Batta, A.K.; Aggarwal, S.K.; Tint, G.S.; Batta, M.; Salen, G.,
Capillary gas-liquid chromatography of 6-hydroxylated bile acids,
J. Chromatogr. A, 1995, 704, 1, 228-233, https://doi.org/10.1016/0021-9673(95)00183-N
. [all data]
Meng, Reyes, et al., 1997
Meng, L.-J.; Reyes, H.; Palma, J.; Hernandez, I.; Ribalta, J.; Sjövall, J.,
Profiles of bile acids and progesterone metabolites in the urine and serum of women with intrahepatic cholestasis of pregnancy,
J. Hepatol., 1997, 27, 2, 346-357, https://doi.org/10.1016/S0168-8278(97)80181-X
. [all data]
Meng and Sjövall, 1997
Meng, L.-J.; Sjövall, J.,
Method for combined analysis of profiles of conjugated progesterone metabolites and bile acids in serum and urine of pregnant women,
J. Chromatogr. B, 1997, 688, 1, 11-26, https://doi.org/10.1016/S0378-4347(97)88051-6
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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