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3-EPI-20-HYDROXYECDYSONE 3-PHOSPHATE

Year of first isolation: 1987
Formula:C27H45O10P
Molecular weight:560
Occurence in plants:
 
Occurence in animals:
Pieris brassicae [Lepidoptera] » Images of Pieris brassicae Wikipedia: <br />
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3-EPI-20-HYDROXYECDYSONE 3-PHOSPHATE

STRUCTURE DESCRIPTORS

Canonical SMILESCC12CCC3C(=CC(=O)C4C3(CC(C(C4)OP(=O)(O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Isomeric SMILES
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C1[C@]2([C@@H](C[C@@H]([C@H]1O)OP(=O)([O-])[O-])C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C » JSMol: View in 3D
IUPAC Name[(2S,3S,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
CAS-RN 
PubChem CID11973562
InChiKey
[ ChemIDPlus: search ]
XHQSOJXDBQUAQI-SRUIHGOJSA-N
InChIInChI=1S/C27H45O10P/c1-23(2,31)9-8-22(30)26(5,32)21-7-11-27(33)16-12-18(28)17-13-20(37-38(34,35)36)19(29)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15?,17?,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1

MASS SPECTRUM

CI-MS (NH3) m/z 
EI-MS m/z (relative intensity %) 
HR-MS 

CARBON NMR

PROTON NMR

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 
D2O
01-Ha1.22
01-He2.15
02-Ha3.9 (br )
03-Ha3.9 (br )
04-Ha1.62
04-He2.08
05-H2.23 (m )
07-H5.98 (d, 2.5)
09-Ha3.14 (m, w1/2=22)
11-Ha 
11-He 
12-Ha 
12-He 
15-Ha 
15-Hb 
16-Ha 
16-Hb 
17-H2.34
18-Me0.87 (s )
19-Me0.99 (s )
21-Me1.23 (s )
22-H3.43 (d, 10.2)
23-Ha 
23-Hb 
24-Ha 
24-Hb 
26-Me1.24 (s )
27-Me1.24 (s )

PHYSICAL PROPERTIES

M.P. 
[α]D20 
IR (KBr) ν max (cm-1) 
UV (EtOH) λ max (log ε) 

CHROMATOGRAPHY

HPTLC 
TLC 
GLC 
HPLC 

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationBEYDON, P. et al. (1987) Aust. J. Chem. 4, 139-149 Search more

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© Universit√© Pierre & Marie Curie, Paris 6, France
© Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic
© Institut National de la Recherche Agronomique, Versailles, France
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