Methyl desoxycholate, 2TMS derivative
- Formula: C31H58O4Si2
- Molecular weight: 550.9608
- IUPAC Standard InChI: InChI=1S/C31H58O4Si2/c1-21(11-16-29(32)33-4)25-14-15-26-24-13-12-22-19-23(34-36(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)35-37(8,9)10/h21-28H,11-20H2,1-10H3/t21-,22-,23-,24+,25-,26+,27+,28+,30+,31-/m0/s1
- IUPAC Standard InChIKey: RDYDEBUPRPMEHW-IQLDZALRSA-N
- CAS Registry Number: 6818-41-3
- Chemical structure:
This structure is also available as a 2d Mol file - Species with the same structure:
- Stereoisomers:
- 3α,12β-Dihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
- 3-α,12-α-Dihydroxy-5-α-cholanoic acid, MeTMS
- 3-β,12-α-Dihydroxy-5-α-cholanoic acid, MeTMS
- 3-β,12-α-Dihydroxy-5-β-cholanoic acid, MeTMS
- 5-α-Cholanoic acid, 3-α-12-β-dihydroxy, methyl ester, TMS
- allo-Cholanic acid, 3α,12α-dihydroxy, Me-TMS
- allo-Cholanic acid, 3α,12β-dihydroxy, Me-TMS
- allo-Cholanic acid, 3β,12α-dihydroxy, Me-TMS
- allo-Cholanic acid, 3β,12β-dihydroxy, Me-TMS
- Cholanic acid, 3α,12β-dihydroxy, Me-TMS
- Cholanic acid, 3β,12α-dihydroxy, Me-TMS
- Cholanic acid, 3β,12β-dihydroxy, Me-TMS
- Other names: Cholan-24-oic acid, 3,12-bis[(trimethylsilyl)oxy]-, methyl ester, (3α,5β,12α)-; 5β-Cholanic acid, 3α,12α-bis(trimethylsiloxy)-, methyl ester; Methyl 3,12-bis[(trimethylsilyl)oxy]cholan-24-oate, (3α,5β,12α)-; 3-α,12-α-Dihydroxy-5-β-cholanoic acid, MeTMS; 5-β-Cholanoic acid, 3-α-12-α-dihydroxy, methyl ester, TMS; Deoxycholic 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. |
|---|---|
| Origin | STER CHOL MTMS 00 0000 E M.HORN |
| NIST MS number | 43607 |
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 | 3260. | Batta and Salen, 1999 | He, 100. C @ 2. min, 35. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tend: 278. C |
| Capillary | CP Sil 5 CB | 3247. | Batta, Salen, et al., 1997 | He, 35. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 100. C; Tend: 278. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 3174. | Meng, Reyes, et al., 1997 | Program: not specified |
| Capillary | Methyl Silicone | 3174. | 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 and Salen, 1999
Batta, A.K.; Salen, G.,
Gas chromatography of bile acids,
J. Chromatogr. B, 1999, 723, 1-2, 1-16, https://doi.org/10.1016/S0378-4347(98)00528-3
. [all data]
Batta, Salen, et al., 1997
Batta, A.K.; Salen, G.; Batta, M.; Earnest, D.; Alberts, D.,
Capillary gas-liquid chromatography of acetate-methyl esters of bile acids,
J. Chromatogr. A, 1997, 766, 1-2, 286-291, https://doi.org/10.1016/S0021-9673(96)01016-3
. [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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