| SpectraBase Compound ID | LU8rFc4iLuD |
|---|---|
| InChI | InChI=1S/C27H45NO6/c1-15(5-8-23(32)28-14-24(33)34-4)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,28,32)/t15-,16?,17-,18-,19+,20+,21-,22+,25+,26+,27-/m1/s1 |
| InChIKey | WPTOZHDKVRPEQK-VOSIKUAJSA-N |
| Mol Weight | 479.7 g/mol |
| Molecular Formula | C27H45NO6 |
| Exact Mass | 479.324688 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | F8hKFzGbcRO |
|---|---|
| Name | Methyl glycocholate |
| Alternate Name(s) | Methyl {[(3alpha,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}acetate 2-[[(4R)-1-oxo-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]acetic acid methyl ester Methyl 2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate Methyl 2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H45NO6 |
| InChI | InChI=1S/C27H45NO6/c1-15(5-8-23(32)28-14-24(33)34-4)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,28,32)/t15-,16?,17-,18-,19+,20+,21-,22+,25+,26+,27-/m1/s1 |
| InChIKey | WPTOZHDKVRPEQK-VOSIKUAJSA-N |
| Molecular Weight | 479.658 g/mol |
| SMILES | O[C@]1(C[C@@]2([C@@]3(C(C[C@]([C@]2([C@]2([C@]1([C@@]([C@@](CCC(NCC(=O)OC)=O)(C)[H])(CC2)[H])C)[H])[H])(O)[H])C[C@@](CC3)(O)[H])C)[H])[H] |
| SPLASH | splash10-0fl0-0390000000-39816738ea9b9e82ba3f |
| Source of Spectrum | BS-5-81-0 |
| Wiley ID | 1395034 |