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Mrv2104 06072104242D

18 18  0  0  0  0            999 V2000
    1.7640    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  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 — 15 of approximately 15 results

PHUB000630 Score: 1.0	Prenyl caffeate precursor	C₁₄H₁₆O₄ Mono mass: 248.104858995
PHUB000576 Score: 0.897	Caffeic acid ethyl ester precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000592 Score: 0.805	Coumaric acid ethyl ester (p-) precursor	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB000574 Score: 0.793	Caffeic acid 331-39-5 precursor metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB002607 Score: 0.762	Caffeoyl-glycerol metabolite	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB002854 Score: 0.762	Caffeic acid glycerol ester precursor	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB000629 Score: 0.76	Phenethyl caffeate precursor	C₁₇H₁₆O₄ Mono mass: 284.104858995
PHUB001887 Score: 0.759	Methyl p-Coumaric acid 3943-97-3 precursor metabolite	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB000622 Score: 0.745	Isoferulic acid 537-73-5 metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000608 Score: 0.737	Ferulic acid 537-98-4 precursor metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000588 Score: 0.736	Coumaric acid (m-) 588-30-7 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB002398 Score: 0.711	3,5-dihydroxycinnamic acid 127791-54-2 metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000619 Score: 0.704	Hydroxycaffeic acid precursor	C₉H₈O₅ Mono mass: 196.037173358
PHUB000594 Score: 0.7	Coumaroyl glycolic acid (p-) precursor	C₁₁H₁₀O₅ Mono mass: 222.052823422
PHUB000638 Score: 0.7	Sinapic acid precursor metabolite	C₁₁H₁₂O₅ Mono mass: 224.068473486