| SpectraBase Compound ID | 2q3XbsLGIYn |
|---|---|
| InChI | InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21?,22-,25+,27-,29-,30+,31-/m0/s1 |
| InChIKey | KVAQLXUMUVEKGR-KGXQETAESA-N |
| Mol Weight | 498.7 g/mol |
| Molecular Formula | C31H46O5 |
| Exact Mass | 498.334525 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JY9nxicar8Z |
|---|---|
| Name | PORICOIC-ACID-A;16-ALPHA-HYDROXY-3,4-SECOLANOSTA-4(28),7,9(11),24(31)-TETRAEN-3,21-DIOIC-ACID |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H46O5 |
| InChI | InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21?,22-,25+,27-,29-,30+,31-/m0/s1 |
| InChIKey | KVAQLXUMUVEKGR-KGXQETAESA-N |
| Literature Reference Author | T.TAI,A.AKAHORI,T.SHINGU |
| Literature Reference Citation | PHYTOCHEM.,30,2796(1991) |
| Literature Reference DOI | 10.1016/0031-9422(91)85149-T |
| Molecular Weight | 498.703 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWVN30925 |