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Year of first isolation: |
2010 |
| Formula: | C33H50O12 |
| Molecular weight: | 638 |
| Occurence in plants: |
Pfaffia glomerata [Amaranthaceae] »  ![Wikipedia: Pfaffia glomerata [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C(=C5C3(CC(C(C5)O)O)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2(C(=C(C(=O)C3=C2CC[C@]2(C3=CC[C@@H]2[C@@]([C@@H](CCC(C)(C)O[C@H]2C(C([C@@H](C(O2)CO)O)O)O)O)(C)O)C)O)C[C@H]([C@H]1O)O)C » 
| | IUPAC Name | (2S,3R,10R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,6-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | 46211453 | InChiKey
[ ChemIDPlus: search ] | SZPVVBHNIBWBTH-FZMPPQESSA-N | | InChI | InChI=1S/C33H50O12/c1-30(2,45-29-28(42)27(41)25(39)20(14-34)44-29)10-9-22(37)33(5,43)21-7-6-15-23-16(8-11-31(15,21)3)32(4)13-19(36)18(35)12-17(32)24(38)26(23)40/h6,18-22,25,27-29,34-39,41-43H,7-14H2,1-5H3/t18-,19+,20-,21+,22-,25-,27+,28-,29+,31+,32-,33-/m1/s1 |
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| HR-FAB-MS m/z | 661.3196 [M+Na]+, calculated for C33H50O12Na | | EI-MS m/z (relative intensity %) | | | FAB-MS m/z | 661 [M+Na]+ |
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| C5D5N | | 01 | 42.5 | | 02 | 69.8 | | 03 | 73.4 | | 04 | 28.1 | | 05 | 132.8 | | 06 | 144.4 | | 07 | 180.8 | | 08 | 127.4 | | 09 | 163.6 | | 10 | 41.6 | | 11 | 24.4 | | 12 | 36.8 | | 13 | 47.2 | | 14 | 142.2 | | 15 | 124.2 | | 16 | 32.3 | | 17 | 55.7 | | 18 | 18.5 | | 19 | 27.4 | | 20 | 76.1 | | 21 | 20.7 | | 22 | 77.5 | | 23 | 26.4 | | 24 | 39.7 | | 25 | 77.2 | | 26 | 27.5 | | 27 | 27.7 | | [Glu] 01' | 98.7 | | [Glu] 02' | 75.4 | | [Glu] 03' | 78.8 | | [Glu] 04' | 72.0 | | [Glu] 05' | 78.6 | | [Glu] 06' | 63.4 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.46 (m) | | 03-He | 4.08 (m) | | 04-Ha | 3.11 (dd, 11.0, 12.0) | | 04-He | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-H | 7.47 (dd-like) | | 16-Ha | | | 16-Hb | | | 17-H | 2.25 (dd, 9.0, 9.0) | | 18-Me | 1.42 (s) | | 19-Me | 1.74 (s) | | 21-Me | 1.58 (s) | | 22-H | 3.84 (m) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.43 (s) | | 27-Me | 1.47 (s) | | [Glu] H-1' | 5.06 (d, 8.0) |
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| M.P. | °C ; | | [α]D23 | + 24.6 ° (c 0.10; MeOH) | | IR (KBr) ν max (cm-1) | 3430, 2926, 1675, 1075 | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: PFAFFIAGLYCOSIDE E
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