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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(CC1(C(C=C3C2CCC4(C3=CCC4C(C)(CCCC(C)(C)O)O)C)O)O)OP(=O)(O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@](C[C@H](C1)OP(=O)([O-])[O-])([C@H](C=C1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)C)O)O)C » 
| | IUPAC Name | [(3S,5R,6S,10R,13R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dihydrogen phosphate | | CAS-RN | 117176-38-2 | | PubChem CID | 11466693 | InChiKey
[ ChemIDPlus: search ] | UBFMELJDOQTPRP-LKXQFJSNSA-N | | InChI | InChI=1S/C27H45O8P/c1-23(2,29)11-6-12-26(5,30)21-8-7-19-18-15-22(28)27(31)16-17(35-36(32,33)34)9-14-25(27,4)20(18)10-13-24(19,21)3/h7,15,17,20-22,28-31H,6,8-14,16H2,1-5H3,(H2,32,33,34)/t17-,20?,21-,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 | |
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| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-He | 4.40 (m ) | | 04-Ha | | | 04-He | | | 06-H | 3.87 (m ) | | 07-H | 5.52 (m ) | | 09-Ha | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-H | 5.63 (m ) | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.958 (s ) | | 19-Me | 1.007 (s ) | | 21-Me | 1.273 (s ) | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.173 (s ) | | 27-Me | 1.173 (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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| HPTLC | | | TLC | | | GLC | | | HPLC | RP-HPLC, Column Whatman ODS-3 Magnum 9 (250 mm long, 9.4 mm i.d.) eluted with a linear gradient (30 min) of methanol from 5:95 to 7:3 (v/v) flow-rate 3 ml.min-1, Ret 27.5 min. |
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Permanent link to this datasheet: BOMBYCOSTEROL 3-PHOSPHATE
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