| SpectraBase Spectrum ID |
4IIRiwKsalz |
| Name |
Chola-1,4-dien-24-oic acid, 3-oxo-, methyl ester |
| CAS Registry Number |
73409-98-0 |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C25H36O3 |
| InChI |
InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h11,13,15-16,19-22H,5-10,12,14H2,1-4H3/t16?,19-,20?,21?,22-,24-,25+/m0/s1 |
| InChIKey |
VZGQVOJYFDHMJZ-PHIHDYTHSA-N |
| Molecular Weight |
384.560 g/mol |
| SMILES |
[C@@]12(C(=CC(C=C2)=O)CC[C@]2(C3CCC([C@]3(CC[C@]12[H])C)C(CCC(=O)OC)C)[H])C |
| SPLASH |
splash10-00di-0904000000-16377cbb0a799b9fce79 |
| Source of Spectrum |
KC-1982-1951-0 |
| Synonyms |
Dienone derivative of lithocholic acid methyl ester
methyl 3-oxochola-1,4-dien-24-oate |
| Wiley ID |
1361857 |
