| SpectraBase Compound ID | HFWQXoUIORL |
|---|---|
| InChI | InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-12,14,23,27,30-32,40-41H,13,15-22,24H2,1-8H3/t27-,30-,31+,32-,36+,37-,38+,39+/m0/s1 |
| InChIKey | WMLHHOMSBSMPKW-GWYGQZIYSA-N |
| Mol Weight | 588.9 g/mol |
| Molecular Formula | C39H56O4 |
| Exact Mass | 588.41786 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DNhb0mYxYSy |
|---|---|
| Name | 12-oleanaen-3beta-caffeate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C39H56O4 |
| InChI | InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-12,14,23,27,30-32,40-41H,13,15-22,24H2,1-8H3/t27-,30-,31+,32-,36+,37-,38+,39+/m0/s1 |
| InChIKey | WMLHHOMSBSMPKW-GWYGQZIYSA-N |
| Literature Reference DOI | 10.1002/jccs.200200068 |
| Molecular Weight | 588.873 g/mol |
| SMILES | Oc1cc(ccc1O)C=CC(O[C@]1(CC[C@]2([C@](C1(C)C)(CC[C@@]1([C@@]2(CC=C2[C@]1(CC[C@@]1([C@]2(CC(CC1)(C)C)[H])C)C)[H])C)[H])C)[H])=O |
| SPLASH | splash10-03di-3900000000-c0e6b56e89cb34e5b694 |
| Source of Spectrum | QA-49-435-2 |
| Synonyms | (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl 3-(3,4-dihydroxyphenyl)acrylate |
| Wiley ID | 1795655 |