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Year of first isolation: |
1998 |
| Formula: | C28H44O5 |
| Molecular weight: | 460 |
| Occurence in plants: |
Pleurotus ostreatus [Fungi] »  ![Wikipedia: Pleurotus ostreatus [Fungi]](/images/wikipedia.png)
Pholiota nameko [Fungi] »
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@](C[C@H](C1)O)(C(=O)C=C1[C@@]2(CC[C@]2([C@]1(CC[C@@H]2[C@H](C)/C=C/[C@@H](C(C)C)C)O)C)O)O)C » 
| | IUPAC Name | (3S,5R,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9,14-tetrahydroxy-10,13-dimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 10575956 | InChiKey
[ ChemIDPlus: search ] | RLODFSODJNFIMP-STGSRIEASA-N | | InChI | InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z | 338 [M - 4H2O], 263 [M - 4H2O - side-chain] | | HR-MS | 442.3095 [M - H2O]+, C28H42O4 requires 442.3083 |
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| C5D5N | | 01 | 25.7 | | 02 | 31.3 | | 03 | 66.6 | | 04 | 37.8 | | 05 | 79.6 | | 06 | 199.3 | | 07 | 122.1 | | 08 | 158.9 | | 09 | 77.2 | | 10 | 42.8 | | 11 | 31.0 | | 12 | 28.5 | | 13 | 47.3 | | 14 | 86.2 | | 15 | 27.4 | | 16 | 28.0 | | 17 | 50.5 | | 18 | 16.6 | | 19 | 20.2 | | 20 | 40.4 | | 21 | 21.5 | | 22 | 135.2 | | 23 | 132.4 | | 24 | 43.1 | | 25 | 33.3 | | 26 | 19.9 | | 27 | 20.2 | | 28 | 17.8 |
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| C5D5N | | 01-Ha | 2.70 (ddd, 14.0, 14.0, 3.8) | | 01-He | | | 02-Ha | | | 03-He | 4.61 (m) | | 03-OH | 6.36 (d, 4.8) | | 04-Ha | 2.82 (dd, 12.0, 5.3) | | 04-He | | | 05-OH | 8.45 (s) | | 07-H | 6.25 (s) | | 09-OH | 6.81 (s) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.73 (s) | | 19-Me | 1.13 (s) | | 20-H | 2.13 (m) | | 21-Me | 1.09 (d, 6.6) | | 22-H | 5.26 (dd, 15.4, 8.1) | | 23-H | 5.31 (dd, 15.4, 7.3) | | 24-H | | | 25-H | | | 26-Me | 0.85 (d, 7.0) | | 27-Me | 0.86 (d, 6.6) | | 28-Me | 0.94 (d, 7.0) |
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| M.P. | | | [α]D19 | - 22.7 ° (c 0.04; CHCl3) | | IR (CHCl3) ν max (cm-1) | 3354, 1687 | | UV (MeOH) λ max (log ε) | 225 (3.9) ; |
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Permanent link to this datasheet: 3β,5α,9α,14α-TETRAHYDROXYERGOSTA-7,22(E)-DIEN-6-ONE
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