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Year of first isolation: |
1988 |
| Formula: | C27H45O8P |
| Molecular weight: | 528 |
| 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 | CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(CCCC(C)(C)O)O)O)C)OP(=O)(O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)OP(=O)([O-])[O-])C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O)C)C » 
| | IUPAC Name | [(3S,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate | | CAS-RN | 117176-37-1 | | PubChem CID | 101606482 | InChiKey
[ ChemIDPlus: search ] | PWFQEBWYIORVAG-DMQHGKNISA-N | | InChI | InChI=1S/C27H45O8P/c1-23(2,29)10-6-11-26(5,30)22-9-14-27(31)19-16-21(28)20-15-17(35-36(32,33)34)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,29-31H,6-15H2,1-5H3,(H2,32,33,34)/t17-,18-,20-,22-,24+,25+,26-,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | FAB-MS m/z | 527 (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 | | | 28 | | | 29 | |
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| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-He | 4.51 (m ) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 5.80 (d ) | | 09-Ha | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.847 (s ) | | 19-Me | 0.938 (s ) | | 21-Me | 1.268 (s ) | | 22-Ha | | | 22-Hb | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.182 (s ) | | 27-Me | 1.182 (s ) |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | 243 (?) ; |
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| HPTLC | | | TLC | | | GLC | | | HPLC | RP-HPLC, Retention time 25 min [Column Whatman ODS-3 Magnum 9 (250 mm long, 9.4 mm i.d.) eluted with a linear gradient (30 min) of MeOH/H2O from 5:95 to 70:30 (v/v), flow-rate 3 ml.min-1 ]. |
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Permanent link to this datasheet: 2,22-DIDEOXY-20-HYDROXYECDYSONE 3-PHOSPHATE
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