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Year of first isolation: |
1999 |
| Formula: | C27H44O8 |
| Molecular weight: | 496 |
| Occurence in plants: |
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| Occurence in animals: |
Palythoa australiae [Zoanthidae] »  ![Wikipedia: Palythoa australiae [Zoanthidae]](/images/wikipedia.png)
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| Canonical SMILES | CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O)O)CO | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@H]([C@H]1O)O)(C(=O)C=C1C2CC[C@]2([C@]1(CC[C@@H]2[C@]([C@@H](CC[C@H](CO)C)O)(O)C)O)C)O)C » 
| | IUPAC Name | (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 10505443 | InChiKey
[ ChemIDPlus: search ] | AORHJTDUMZALQE-HLYXJVCBSA-N | | InChI | InChI=1S/C27H44O8/c1-15(14-28)5-6-21(31)25(4,33)20-8-10-26(34)17-11-22(32)27(35)13-19(30)18(29)12-24(27,3)16(17)7-9-23(20,26)2/h11,15-16,18-21,28-31,33-35H,5-10,12-14H2,1-4H3/t15-,16+,18+,19-,20+,21-,23-,24-,25-,26-,27-/m1/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-FAB-MS | 497.3118 [M+H]+, +0.3 mmu |
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| C5D5N | | 01 | 35.0 (t) | | 02 | 68.1 (d) | | 03 | 69.9 (d) | | 04 | 36.1 (t) | | 05 | 79.9 (s) | | 06 | 200.8 (s) | | 07 | 119.9 (d) | | 08 | 166.8 (s) | | 09 | 38.4 (d) | | 10 | 44.9 (s) | | 11 | 21.5 (t) | | 12 | 31.8 (t) | | 13 | 48.2 (s) | | 14 | 84.0 (s) | | 15 | 32.2 (t) | | 16 | 22.2 (t) | | 17 | 50.0 (d) | | 18 | 18.0 (q) | | 19 | 17.2 (q) | | 20 | 76.8 (s) | | 21 | 21.5 (q) | | 22 | 77.3 (d) | | 23 | 30.1 (t) | | 24 | 31.8 (t) | | 25 | 36.6 (d) | | 26 | 67.4 (t) | | 27 | 17.3 (q) |
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| C5D5N | | 01-Ha | 2.20 (s) | | 01-He | 2.13 (m) | | 02-Ha | 4.25 (br d 12.1) | | 03-He | 4.16 (br, s) | | 04-Ha | 2.08 (m) | | 04-He | 1.98 (dd) | | 07-H | 6.27 (d) | | 09-H | 3.63 (m) | | 11-Ha | 1.87 (m) | | 11-He | 1.80 (m) | | 12-Ha | 2.18 (m) | | 12-He | 1.98 (m) | | 15-Ha | 2.62 (dt) | | 15-Hb | 2.05 (m) | | 16-Ha | 2.45 (m) | | 16-Hb | 2.07 (m) | | 17-H | 2.95 (t) | | 18-Me | 1.22 (s) | | 19-Me | 1.16 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.85 (d) | | 23-Ha | 1.95 (d) | | 23-Hb | 1.65 (m) | | 24-Ha | 2.25 (m) | | 24-Hb | 1.41 (m) | | 25-H | 1.82 (m) | | 26-Ha | 3.78 (dd) | | 26-Hb | 3.70 (dd) | | 27-Me | 1.02 (d) |
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| M.P. | | | [α]D28 | + 56 ? ° (c 1.0; MeOH) | | IR (film) ν max (cm-1) | 3422, 1654 | | UV (MeOH) λ max (log ε) | 245 (4.04) |
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| HPTLC | | | TLC | | | GLC | | | HPLC | NP-HPLC, column YMC-Pack A-023, 1.0 x 25 cm, flow-rate 2.5 ml/min, solvent CHCl3-MeOH 13:1, tR 21.2 min |
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Permanent link to this datasheet: PALYTHOALONE B
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