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Mrv2104 06072104242D

12 12  0  0  0  0            999 V2000
 9998.2870 9998.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1461 9999.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8601 9999.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5761 9999.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2901 9999.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.576110000.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4319 9999.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7175 9999.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0029 9999.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0029 9998.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7173 9998.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4319 9998.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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  2  0  0  0  0
 12  7  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  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 — 17 of approximately 17 results

PHUB000590 Score: 1.0	Coumaric acid (p-) 501-98-4 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB001887 Score: 0.909	Methyl p-Coumaric acid 3943-97-3 precursor metabolite	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB000574 Score: 0.87	Caffeic acid 331-39-5 precursor metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000592 Score: 0.857	Coumaric acid ethyl ester (p-) precursor	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB000588 Score: 0.851	Coumaric acid (m-) 588-30-7 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB000589 Score: 0.838	Coumaric acid (o-) 614-60-8 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB000233 Score: 0.833	4-Hydroxycoumarin precursor	C₉H₁₀O₂ Mono mass: 150.068079562
PHUB000586 Score: 0.817	Cinnamic acid 621-82-9 precursor metabolite	C₉H₈O₂ Mono mass: 148.052429498
PHUB002398 Score: 0.814	3,5-dihydroxycinnamic acid 127791-54-2 metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000622 Score: 0.779	Isoferulic acid 537-73-5 metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000576 Score: 0.769	Caffeic acid ethyl ester precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000608 Score: 0.769	Ferulic acid 537-98-4 precursor metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB001704 Score: 0.758	p-Methoxycinnamaldehyde precursor	C₁₀H₁₀O₂ Mono mass: 162.068079562
PHUB000619 Score: 0.75	Hydroxycaffeic acid precursor	C₉H₈O₅ Mono mass: 196.037173358
PHUB002708 Score: 0.74	Anthenobilic acid 31082-90-3 precursor	C₉H₈O₄ Mono mass: 180.042258738
PHUB000594 Score: 0.723	Coumaroyl glycolic acid (p-) precursor	C₁₁H₁₀O₅ Mono mass: 222.052823422
PHUB000638 Score: 0.723	Sinapic acid precursor metabolite	C₁₁H₁₂O₅ Mono mass: 224.068473486