| SpectraBase Compound ID | BRAPneEV0z7 |
|---|---|
| InChI | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) |
| InChIKey | BHQCQFFYRZLCQQ-UHFFFAOYSA-N |
| Mol Weight | 408.6 g/mol |
| Molecular Formula | C24H40O5 |
| Exact Mass | 408.287574 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | L6ljZdFPnjD |
|---|---|
| Name | 3,7,12-Trihydroxycholan-24-oic acid |
| CAS Registry Number | 81-25-4 |
| Classification | Trihydroxy bile acids, alcohols and derivatives |
| Comments | Generally Recognized as Safe; NTIS Accession Number: PB254524 |
| Copyright | Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved. |
| Exact Mass | 408.287574383 u |
| Formula | C24H40O5 |
| InChI | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) |
| InChIKey | BHQCQFFYRZLCQQ-UHFFFAOYSA-N |
| Molecular Weight | 408.579 g/mol |
| Number of Peaks | 337 |
| SMILES | OC1C2C3C(C(CC2C2(CCC(CC2C1)O)C)O)(C(CC3)C(CCC(=O)O)C)C |
| SPLASH | splash10-0596-9642000000-27931ba55536d494cf64 |
| Source of Spectrum | HE-1982-0-0 |
| Synonyms | Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)- (3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxycholan-24-oic acid sodium salt 3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha) 3,7,12-Trihydroxycholanic acid 3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid 3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure 4-(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)pentanoic acid 4-(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)valeric acid 4-[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]pentanoic acid 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy- Cholalic acid Cholalin Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)- Cholate Cholic acid Cholsaeure Trihydroxycholanic acid, (3.alpha., 7.beta., 12.alpha.)- Colalin BRN 2822009 CCRIS 1626 EINECS 201-337-8 HSDB 982 |
| Wiley ID | 1373065 |