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Year of first isolation: |
2003 |
| Formula: | C28H46O8 |
| Molecular weight: | 510 |
| Occurence in plants: |
Sida spinosa [Malvaceae] »  ![Wikipedia: Sida spinosa [Malvaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(CO)C(C)(C)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(C)(C)O)CO)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,6-trihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 12084879 | InChiKey
[ ChemIDPlus: search ] | IDVDSLXRLYXWHQ-TUVIPRGISA-N | | InChI | InChI=1S/C28H46O8/c1-24(2,34)15(14-29)10-23(33)27(5,35)22-7-9-28(36)17-11-19(30)18-12-20(31)21(32)13-25(18,3)16(17)6-8-26(22,28)4/h11,15-16,18,20-23,29,31-36H,6-10,12-14H2,1-5H3/t15-,16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 |
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| FAB-MS | 511 [M+H]+ | | EI-MS m/z (relative intensity %) | 460 [M-51]+ (2), 446 (3), 363 (37), 345 (49), 327 (27), 301 (15), 269 (17), 250 (49), 231 (16), 191 (13), 183 (11), 173 (27), 165 (9), 147 (289), 129 (18), 81 (100) | | CI-MS (NH3) m/z | - |
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| DMSO | | 01 | 36.8 (t) | | 02 | 66.8 (d) | | 03 | 67.0 (d) | | 04 | 31.9 (t) | | 05 | 48.9 (d) | | 06 | 203.0 (s) | | 07 | 120.7 (d) | | 08 | 165.5 (s) | | 09 | 33.4 (d) | | 10 | 37.9 (s) | | 11 | 20.5 (t) | | 12 | 31.7 (t) | | 13 | 47.1 (s) | | 14 | 83.2 (s) | | 15 | 30.6 (t) | | 16 | 20.3 (t) | | 17 | 50.4 (d) | | 18 | 17.4 (q) | | 19 | 24.6 (q) | | 20 | 76.0 (s) | | 21 | 21.8 (q) | | 22 | 76.2 (d) | | 23 | 31.1 (t) | | 24 | 48.9 (d) | | 25 | 69.0 (s) | | 26 | 30.4 (q) | | 27 | 29.2 (q) | | 28 | 63.3 (t) |
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| DMSO | | 01-Ha | 1.26 (t, 9) | | 01-He | 1.60 | | 02-Ha | 3.60 | | 03-He | 3.74 | | 04-Ha | 1.48 | | 04-He | 1.60 | | 05-H | 2.20 (dd, 13, 4) | | 07-H | 5.63 (d, 2.5) | | 09-H | 3.03 (ddd, 9, 7.2, 2) | | 11-Ha | 1.55 | | 11-He | 1.78 | | 12-Ha | 2.06 (ddd, 13, 13, 4.8) | | 12-He | 1.74 | | 15-Ha | 1.80 | | 15-Hb | 1.50 | | 16-Ha | 1.88 | | 16-Hb | 1.64 | | 17-H | 2.22 (t, 8) | | 18-Me | 0.76 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.05 (s) | | 22-Hb | 3.15 (br, d, 10) | | 23-Ha | 1.45 (ddd) | | 23-Hb | 1.57 | | 24-Ha | 1.75 | | 24-Hb | - | | 26-Me | 1.03 (s) | | 27-Me | 1.06 (s) |
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Permanent link to this datasheet: 20-HYDROXY-24-HYDROXYMETHYLECDYSONE
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