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17-decarboxy-neobetanin
  Mrv2104 06072104222D

37 40  0  0  1  0            999 V2000
   13.1682  -12.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1682  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538  -12.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538  -13.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -12.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4837  -11.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674  -10.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8475   -9.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9732   -8.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7674   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0227   -9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077   -9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1312   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5015   -8.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5845   -9.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -8.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113   -8.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -8.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3103  -10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -9.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856  -10.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010  -13.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010  -14.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2627  -13.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -7.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444   -7.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1285   -6.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5061   -6.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3020   -7.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7201   -7.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581   -8.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -7.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304   -6.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -6.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  1  0  0  0
 13 17  1  6  0  0  0
 18 10  1  0  0  0  0
 12 10  2  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
  6 23  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 32 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 29  1  0  0  0  0
 30 35  1  6  0  0  0
 28 36  1  6  0  0  0
 29 30  1  0  0  0  0
 35 37  1  0  0  0  0
 19 32  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 5 of approximately 5 results

PHUB000415 Score: 1.0	17-decarboxy-neobetanin precursor metabolite	C₂₃H₂₄N₂O₁₁ Mono mass: 504.138009601
PHUB000409 Score: 0.986	Neobetanin 71199-29-6 precursor	C₂₄H₂₄N₂O₁₃ Mono mass: 548.127838841
PHUB000421 Score: 0.794	2,15,17-tridecarboxy-neobetanin precursor metabolite	C₂₁H₂₄N₂O₇ Mono mass: 416.158351121
PHUB000413 Score: 0.715	17-decarboxy-betanin precursor metabolite	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118
PHUB000414 Score: 0.715	17-decarboxy-isobetanin precursor metabolite	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118