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Mrv2104 06072104242D

13 13  0  0  0  0            999 V2000
   -0.8703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  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
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  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 — 25 of approximately 25 results

PHUB000574 Score: 1.0	Caffeic acid 331-39-5 precursor metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000588 Score: 0.928	Coumaric acid (m-) 588-30-7 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB000622 Score: 0.896	Isoferulic acid 537-73-5 metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB002398 Score: 0.889	3,5-dihydroxycinnamic acid 127791-54-2 metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000576 Score: 0.885	Caffeic acid ethyl ester precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000608 Score: 0.885	Ferulic acid 537-98-4 precursor metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000590 Score: 0.87	Coumaric acid (p-) 501-98-4 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB000619 Score: 0.863	Hydroxycaffeic acid precursor	C₉H₈O₅ Mono mass: 196.037173358
PHUB002708 Score: 0.857	Anthenobilic acid 31082-90-3 precursor	C₉H₈O₄ Mono mass: 180.042258738
PHUB000638 Score: 0.831	Sinapic acid precursor metabolite	C₁₁H₁₂O₅ Mono mass: 224.068473486
PHUB001887 Score: 0.824	Methyl p-Coumaric acid 3943-97-3 precursor metabolite	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB000630 Score: 0.793	Prenyl caffeate precursor	C₁₄H₁₆O₄ Mono mass: 248.104858995
PHUB000592 Score: 0.782	Coumaric acid ethyl ester (p-) precursor	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB000607 Score: 0.756	Ferulaldehyde precursor	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB000589 Score: 0.74	Coumaric acid (o-) 614-60-8 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB001147 Score: 0.734	5,5'-Dicaffeic acid metabolite	C₁₈H₁₄O₈ Mono mass: 358.068867411
PHUB000233 Score: 0.725	4-Hydroxycoumarin precursor	C₉H₁₀O₂ Mono mass: 150.068079562
PHUB000637 Score: 0.723	Sinapaldehyde 4206-58-0 precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000629 Score: 0.719	Phenethyl caffeate precursor	C₁₇H₁₆O₄ Mono mass: 284.104858995
PHUB001501 Score: 0.718	3,4'-dihydroxy-trans-stilbene metabolite	C₁₄H₁₂O₂ Mono mass: 212.083729626
PHUB000320 Score: 0.716	Piceatannol 10083-24-6 precursor metabolite	C₁₄H₁₂O₄ Mono mass: 244.073558866
PHUB000337 Score: 0.716	Piceatannol (cis-) precursor	C₁₄H₁₂O₄ Mono mass: 244.073558866
PHUB000586 Score: 0.71	Cinnamic acid 621-82-9 precursor metabolite	C₉H₈O₂ Mono mass: 148.052429498
PHUB002607 Score: 0.704	Caffeoyl-glycerol metabolite	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB002854 Score: 0.704	Caffeic acid glycerol ester precursor	C₁₂H₁₄O₆ Mono mass: 254.079038171