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Theasaponin
  Mrv2104 06072104192D

89 97  0  0  1  0            999 V2000
   18.3622   -9.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9185  -11.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127  -11.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3833   -7.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6441  -10.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7166  -12.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962  -11.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7878   -9.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6645   -6.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1419  -13.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7211  -14.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796  -13.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4339  -14.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510  -12.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601  -10.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887  -14.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5766  -14.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377  -15.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5976  -15.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636  -16.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154  -16.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180  -15.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759  -15.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528  -13.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0666  -13.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4452  -14.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4264  -15.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7892  -10.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0745  -10.1835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5078  -10.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3565  -10.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3565  -11.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2327   -8.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5146   -9.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8954   -9.3839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6454  -11.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7892  -11.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0855   -9.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2115  -10.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9218  -10.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0711  -11.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8036   -8.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6544   -8.9803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6454  -10.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2471   -8.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9576   -7.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1507   -9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9342  -11.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6244   -8.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4968  -11.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6475   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9342  -10.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9801  -12.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670  -12.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3233   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5817   -7.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0733   -8.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4133  -12.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3792   -6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798  -12.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0861   -6.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159  -13.2816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0733   -8.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871  -12.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9924  -12.8752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0861   -5.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605  -11.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1464  -14.0954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7972   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053  -14.5313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8705  -14.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3750   -5.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176  -15.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8751  -15.3266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4426  -15.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622  -15.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3079  -15.7760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5762  -14.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5838  -15.3652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2867  -14.4948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8500  -14.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0148  -14.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7225  -14.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9913  -15.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7142  -15.3367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0711  -11.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532  -12.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2294   -9.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 43  1  1  6  0  0  0
  1 58  1  0  0  0  0
 40  2  1  6  0  0  0
 48  3  1  1  0  0  0
 59  3  1  1  0  0  0
 49  4  1  1  0  0  0
  4 60  1  0  0  0  0
  5 52  1  0  0  0  0
  6 54  1  0  0  0  0
  7 59  1  0  0  0  0
  7 65  1  0  0  0  0
  8 58  2  0  0  0  0
  9 60  2  0  0  0  0
 61 10  1  6  0  0  0
 69 10  1  1  0  0  0
 63 11  1  1  0  0  0
 71 11  1  1  0  0  0
 66 12  1  6  0  0  0
 13 69  1  0  0  0  0
 13 76  1  0  0  0  0
 14 68  2  0  0  0  0
 15 68  1  0  0  0  0
 16 71  1  0  0  0  0
 16 79  1  0  0  0  0
 72 17  1  6  0  0  0
 81 17  1  1  0  0  0
 74 18  1  6  0  0  0
 75 19  1  1  0  0  0
 77 20  1  1  0  0  0
 78 21  1  1  0  0  0
 22 81  1  0  0  0  0
 22 85  1  0  0  0  0
 80 23  1  1  0  0  0
 24 82  1  0  0  0  0
 83 25  1  6  0  0  0
 84 26  1  1  0  0  0
 86 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 37  1  0  0  0  0
 28 47  1  1  0  0  0
 29 31  1  0  0  0  0
 29 38  1  0  0  0  0
 29 87  1  6  0  0  0
 30 34  1  0  0  0  0
 30 39  1  0  0  0  0
 30 50  1  6  0  0  0
 31 32  1  0  0  0  0
 31 44  1  0  0  0  0
 31 51  1  1  0  0  0
 32 36  1  0  0  0  0
 32 41  1  0  0  0  0
 32 88  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 45  1  0  0  0  0
 33 89  1  1  0  0  0
 34 42  2  0  0  0  0
 35 40  1  0  0  0  0
 35 43  1  0  0  0  0
 35 52  1  1  0  0  0
 36 48  1  0  0  0  0
 36 54  1  6  0  0  0
 36 55  1  1  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 43 49  1  0  0  0  0
 44 53  1  0  0  0  0
 45 46  1  0  0  0  0
 46 49  1  0  0  0  0
 46 56  1  0  0  0  0
 46 57  1  0  0  0  0
 48 53  1  0  0  0  0
 58 64  1  0  0  0  0
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 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 67  2  0  0  0  0
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 69 72  1  0  0  0  0
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 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 86  1  0  0  0  0
 85 86  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
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 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 44 results

PHUB000189 Score: 1.0	Theasaponin precursor	C₅₉H₉₂O₂₇ Mono mass: 1232.582597702
PHUB000185 Score: 0.867	Soyasapogenol B precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000186 Score: 0.867	Soyasaponin A1 precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000187 Score: 0.867	Soyasaponin I precursor	C₄₈H₇₈O₁₈ Mono mass: 942.518815672
PHUB000188 Score: 0.849	Spinasaponin A precursor	C₄₂H₆₆O₁₄ Mono mass: 794.445256805
PHUB000161 Score: 0.842	Azukisaponin III precursor	C₄₂H₆₆O₁₅ Mono mass: 810.440171425
PHUB000182 Score: 0.842	Oleanolic acid 3-O-glucuronide precursor	C₃₆H₅₆O₉ Mono mass: 632.392433383
PHUB003062 Score: 0.838	9-Hydroxyperillic acid-8-glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000992 Score: 0.82	Limonene-8,9-diol glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002622 Score: 0.82	8-hydroxylimonene-9-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB000184 Score: 0.816	Phaseoloside D precursor	C₆₅H₁₀₄O₃₁ Mono mass: 1380.656156569
PHUB002621 Score: 0.813	9-hydroxylimonene-8-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002705 Score: 0.812	Perillic acid-8,9-diol glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB002611 Score: 0.805	8-hydroxyperillic acid-9-glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000171 Score: 0.796	Glycyrrhizin precursor metabolite	C₄₂H₆₂O₁₆ Mono mass: 822.403785916
PHUB000997 Score: 0.792	Perillic acid glucuronide metabolite	C₁₆H₂₂O₈ Mono mass: 342.131467668
PHUB000994 Score: 0.788	Limonene-10-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000948 Score: 0.784	Glycyrrhetinic acid 3-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002093 Score: 0.784	3 β-monoglucuronyl-18-β-glycyrrhetinic acid 34096-83-8 metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002631 Score: 0.781	Perillyl-beta-D-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB002528 Score: 0.78	Matesaponin 2 164178-27-2 precursor	C₅₃H₈₆O₂₁ Mono mass: 1058.566159789
PHUB002529 Score: 0.78	Matesaponin 3 164178-28-3 precursor	C₅₃H₈₆O₂₂ Mono mass: 1074.561074409
PHUB002530 Score: 0.78	Matesaponin 4 164178-29-4 precursor	C₅₉H₉₆O₂₆ Mono mass: 1220.618983211
PHUB000971 Score: 0.779	Carveol glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000949 Score: 0.774	Glycyrrhetinic acid 30-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002615 Score: 0.773	dihydroperillic acid-2-glucuronide metabolite	C₁₆H₂₄O₉ Mono mass: 360.142032353
PHUB002614 Score: 0.762	hydroxy-p-menth-8-en-7-oic acid glucuronide I metabolite	C₁₆H₂₄O₉ Mono mass: 360.142032353
PHUB002619 Score: 0.76	1-Hydroxylimonene-2-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002628 Score: 0.76	Dihydrocarveol glucuronide metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177
PHUB002092 Score: 0.742	Steviol glucuronide metabolite	C₂₆H₃₈O₉ Mono mass: 494.251582804
PHUB002620 Score: 0.74	2-Hydroxylimonene-1-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002630 Score: 0.74	p-mentha-8-en-7-ol glucuronide metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177