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Betagarin
  Mrv2104 06072104222D

24 27  0  0  1  0            999 V2000
    4.7168    0.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    0.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4643   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  1  0  0  0  0
  6 24  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 — 30 of approximately 49 results

PHUB000375 Score: 1.0	Betagarin precursor	C₁₈H₁₆O₆ Mono mass: 328.094688235
PHUB001878 Score: 0.833	Cerasinone 64166-14-9 precursor	C₁₈H₁₈O₆ Mono mass: 330.1103383
PHUB001105 Score: 0.83	Homoeriodictyol metabolite	C₁₆H₁₄O₆ Mono mass: 302.079038171
PHUB000378 Score: 0.829	Eriodictyol precursor metabolite	C₁₅H₁₂O₆ Mono mass: 288.063388106
PHUB000380 Score: 0.829	Hesperetin 520-33-2 precursor metabolite	C₁₆H₁₄O₆ Mono mass: 302.079038171
PHUB000399 Score: 0.823	Butin precursor	C₁₅H₁₂O₅ Mono mass: 272.068473486
PHUB000398 Score: 0.787	Sakuranetin precursor	C₁₆H₁₄O₅ Mono mass: 286.084123551
PHUB000382 Score: 0.782	Isosakuranetin precursor	C₁₆H₁₄O₅ Mono mass: 286.084123551
PHUB000387 Score: 0.782	Naringenin precursor metabolite	C₁₅H₁₂O₅ Mono mass: 272.068473486
PHUB000386 Score: 0.776	Liquiritigenin precursor	C₁₅H₁₂O₄ Mono mass: 256.073558866
PHUB000396 Score: 0.776	Pinocembrin precursor	C₁₅H₁₂O₄ Mono mass: 256.073558866
PHUB001146 Score: 0.772	Tamarixetin metabolite	C₁₆H₁₄O₇ Mono mass: 318.073952791
PHUB001756 Score: 0.772	Taxifolin 480-18-2 precursor	C₁₅H₁₂O₇ Mono mass: 304.058302726
PHUB001762 Score: 0.772	Dihydroquercetin precursor	C₁₅H₁₂O₇ Mono mass: 304.058302726
PHUB000379 Score: 0.748	Eriodictyol 7-O-glucoside precursor	C₂₁H₂₂O₁₁ Mono mass: 450.116211528
PHUB002491 Score: 0.748	Hesperetin-7-O-glucoside precursor	C₂₂H₂₄O₁₁ Mono mass: 464.131861593
PHUB002141 Score: 0.742	Hesperetin-7-sulfate metabolite	C₁₆H₁₄O₉S Mono mass: 382.035853205
PHUB000377 Score: 0.741	Eriocitrin precursor	C₂₇H₃₂O₁₅ Mono mass: 596.17412033
PHUB000381 Score: 0.741	Hesperidin precursor	C₂₈H₃₄O₁₅ Mono mass: 610.189770395
PHUB000394 Score: 0.737	Neoeriocitrin precursor	C₂₇H₃₂O₁₅ Mono mass: 596.17412033
PHUB000395 Score: 0.737	Neohesperidin precursor	C₂₈H₃₄O₁₅ Mono mass: 610.189770395
PHUB000400 Score: 0.727	Garbanzol precursor	C₁₅H₁₂O₅ Mono mass: 272.068473486
PHUB001094 Score: 0.722	Hesperetin-3'-sulfate metabolite	C₁₆H₁₄O₉S Mono mass: 382.035853205
PHUB001104 Score: 0.718	Hesperetin-5-sulfate metabolite	C₁₆H₁₄O₉S Mono mass: 382.035853205
PHUB000383 Score: 0.718	Isosakuranin precursor	C₂₂H₂₄O₁₀ Mono mass: 448.136946973
PHUB000388 Score: 0.718	Prunin precursor	C₂₁H₂₂O₁₀ Mono mass: 434.121296908
PHUB001595 Score: 0.718	Naringenin-7-glucoside 529-55-5 precursor	C₂₁H₂₂O₁₀ Mono mass: 434.121296908
PHUB000403 Score: 0.713	Eriodictyol-8-C-glucoside precursor	C₂₁H₂₂O₁₁ Mono mass: 450.116211528
PHUB002823 Score: 0.712	Hesperetin-3’,7-di-sulfate metabolite	C₁₆H₁₄O₁₁S₂ Mono mass: 445.997753619
PHUB002144 Score: 0.711	Naringenin-4'-sulfate metabolite	C₁₅H₁₂O₈S Mono mass: 352.02528852