Marvin  05211015312D          

 25 27  0  0  0  0            999 V2000
   12.9174   -8.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7423   -8.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0731   -7.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236   -8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236   -7.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3299   -7.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5866   -7.3598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8721   -6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8721   -6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576   -7.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4431   -6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3299   -6.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4030   -8.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6061   -8.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2567   -8.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0536   -8.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0444   -5.7643    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -6.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0444   -4.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0444   -6.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4733   -5.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -7.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4733   -7.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1878   -7.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1878   -6.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 15  1  0  0  0  0
 15  3  1  0  0  0  0
 13  4  1  1  0  0  0
 15  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  1  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  1  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 18  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <ID>
CHEBI:273574

> <NAME>
O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester

> <DEFINITION>
The O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45902

> <IUPAC_NAME>
methyl (1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <FORMULA>
C16H22NO5P

> <MASS>
339.32330

> <MONOISOTOPIC_MASS>
339.12356

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C

> <INCHI>
InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1

> <INCHIKEY>
WJTKWTJTOSZMKO-PMOUVXMZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7443069

> <REAXYS_REGISTRY_NUMBER>
7443069

> <DRUGBANK_ACCESSION>
DB08618

> <PDB_ACCESSION>
2AJX

> <PDBECHEM_ACCESSION>
TGN

> <PUBMED_CITATION>
16472740; 8575031

$$$$