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Year of first isolation: |
1995 |
| Formula: | C27H45O9P |
| Molecular weight: | 544 |
| Occurence in plants: |
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| Occurence in animals: |
Bombyx mori [Bombycidae] »  ![Wikipedia: Bombyx mori [Bombycidae]](/images/wikipedia.png)
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| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)OP(=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@H](C)[C@@H](CCC(C)(C)O)OP(=O)([O-])[O-])O)C)C » 
| | IUPAC Name | [(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate | | CAS-RN | | | PubChem CID | 101926987 | InChiKey
[ ChemIDPlus: search ] | FUMILPJJVXGPIT-BTOGPJLBSA-N | | InChI | InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/t15-,16+,17-,19-,21-,22-,23+,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | FAB-MS | 543 (M-H)- | | HR-MS | |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
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| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | 3.64 (m, w1/2=22) | | 03-Ha | unclear | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 5.82 (d, 2.4) | | 09-Ha | 3.09 (m ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.740 (s ) | | 19-Me | 0.949 (s ) | | 20-H | | | 21-Me | 0.979 (d, 5.8) | | 22-H | 4.20 (m, w1/2=19) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.169 (s ) | | 27-Me | 1.182 (s ) |
| D2O | | 01-Ha | | | 01-He | | | 02-Ha | 3.74 (m, w1/2=22) | | 03-Ha | 3.46 (m, w1/2=23) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 5.96 (m ) | | 09-Ha | 3.07 (m ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.728 (s ) | | 19-Me | 0.958 (s ) | | 20-H | | | 21-Me | 0.932 (d, 6.4) | | 22-H | 4.08 (m, w1/2=23) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.202 (s ) | | 27-Me | 1.202 (s ) |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: 3-EPI-ECDYSONE 22-PHOSPHATE
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