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 |
SpectraBase Spectrum ID | Hp3bQW2NHxA |
---|---|
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 | 335 |
SMILES | OC(CCC(C1C2(C(C3C(CC4CC(CCC4(C3CC2O)C)O)O)CC1)C)C)=O |
SPLASH | splash10-0pbc-9852000000-dd224d1acae729d7e214 |
Source of Spectrum | CM-1999-5921-0 |
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 | 468275 |