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Mrv2104 08242109132D

35 39  0  0  1  0            999 V2000
   16.8270  -18.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0155  -17.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6469  -16.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572  -15.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0103  -18.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1241  -17.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2262  -19.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8511  -20.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4249  -20.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1616  -17.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0029  -17.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3960  -16.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927  -18.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019  -18.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941  -18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7087  -16.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5333  -18.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4327  -17.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4346  -18.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2207  -16.8735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8291  -16.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9640  -16.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1326  -16.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2593  -18.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523  -17.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7768  -17.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2271  -16.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9082  -16.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6979  -17.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4365  -17.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4876  -18.7994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0614  -18.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8000  -19.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3738  -19.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8595  -18.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
 29  3  1  1  0  0  0
  4 28  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  1  0  0  0
 33  8  1  6  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 11 35  1  6  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 35 results

PHUB002061 Score: 1.0	Villanovane I precursor	C₂₆H₄₀O₉ Mono mass: 496.267232868
PHUB002528 Score: 0.889	Matesaponin 2 164178-27-2 precursor	C₅₃H₈₆O₂₁ Mono mass: 1058.566159789
PHUB002529 Score: 0.889	Matesaponin 3 164178-28-3 precursor	C₅₃H₈₆O₂₂ Mono mass: 1074.561074409
PHUB002530 Score: 0.889	Matesaponin 4 164178-29-4 precursor	C₅₉H₉₆O₂₆ Mono mass: 1220.618983211
PHUB002045 Score: 0.813	Stevioside precursor	C₃₈H₆₀O₁₈ Mono mass: 804.377965092
PHUB002065 Score: 0.813	Dulcoside A precursor	C₃₈H₆₀O₁₇ Mono mass: 788.383050472
PHUB002066 Score: 0.813	Rebaudioside A precursor	C₄₄H₇₀O₂₃ Mono mass: 966.430788514
PHUB002068 Score: 0.813	Rebaudioside C 63550-99-2 precursor	C₄₄H₇₀O₂₂ Mono mass: 950.435873894
PHUB002071 Score: 0.813	Rebaudioside F precursor	C₄₃H₆₈O₂₂ Mono mass: 936.42022383
PHUB002069 Score: 0.808	Rebaudioside D 63279-13-0 precursor	C₅₀H₈₀O₂₈ Mono mass: 1128.483611936
PHUB002070 Score: 0.808	Rebaudioside E 63279-14-1 precursor	C₄₄H₇₀O₂₃ Mono mass: 966.430788514
PHUB000949 Score: 0.805	Glycyrrhetinic acid 30-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002092 Score: 0.784	Steviol glucuronide metabolite	C₂₆H₃₈O₉ Mono mass: 494.251582804
PHUB000161 Score: 0.77	Azukisaponin III precursor	C₄₂H₆₆O₁₅ Mono mass: 810.440171425
PHUB000182 Score: 0.77	Oleanolic acid 3-O-glucuronide precursor	C₃₆H₅₆O₉ Mono mass: 632.392433383
PHUB000188 Score: 0.765	Spinasaponin A precursor	C₄₂H₆₆O₁₄ Mono mass: 794.445256805
PHUB000185 Score: 0.758	Soyasapogenol B precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000186 Score: 0.758	Soyasaponin A1 precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000187 Score: 0.758	Soyasaponin I precursor	C₄₈H₇₈O₁₈ Mono mass: 942.518815672
PHUB000002 Score: 0.753	3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside precursor	C₃₆H₅₆O₁₅ Mono mass: 728.361921103
PHUB000948 Score: 0.748	Glycyrrhetinic acid 3-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002093 Score: 0.748	3 β-monoglucuronyl-18-β-glycyrrhetinic acid 34096-83-8 metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB000171 Score: 0.739	Glycyrrhizin precursor metabolite	C₄₂H₆₂O₁₆ Mono mass: 822.403785916
PHUB000992 Score: 0.735	Limonene-8,9-diol glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002622 Score: 0.735	Limonene-8,9-diol glucuronide II metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB001002 Score: 0.733	Dihydroperillic acid glucuronide (trans-) metabolite	C₁₆H₂₄O₈ Mono mass: 344.147117733
PHUB002621 Score: 0.728	Limonene-8,9-diol glucuronide I metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002060 Score: 0.723	Cofaryloside I precursor	C₃₃H₄₄O₁₂ Mono mass: 632.283276857
PHUB002059 Score: 0.72	Paniculoside VI precursor	C₃₅H₄₆O₁₁ Mono mass: 642.304012301
PHUB000019 Score: 0.715	Trigonelloside C precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002575 Score: 0.715	Protodioscin 55056-80-9 precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002889 Score: 0.715	Avenacoside A precursor	C₅₁H₈₂O₂₃ Mono mass: 1062.5246889