Marvin  09271012072D          

 29 32  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4685    2.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 16  6  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 10 11  1  0  0  0  0
 17 11  1  0  0  0  0
 16 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
  4 19  1  1  0  0  0
 17 20  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <ID>
CHEBI:60294

> <NAME>
testosterone (Z)-3-(O-carboxymethyl)oxime

> <DEFINITION>
The Z (anti) isomer of testosterone 3-(O-carboxymethyl)oxime.

> <STAR>
3

> <SYNONYM>
syn-testosterone-3-CMO; (Z)-testosterone-3-CMO

> <IUPAC_NAME>
({[(3Z)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid

> <FORMULA>
C21H31NO4

> <MASS>
361.47510

> <MONOISOTOPIC_MASS>
361.22531

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O

> <INCHI>
InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14-/t15-,16-,17-,18-,20-,21-/m0/s1

> <INCHIKEY>
VDYLVWGBLQNNAW-VLXQCQHTSA-N

> <REAXYS_REGISTRY_NUMBER>
2422114

> <PUBMED_CITATION>
10400384

$$$$