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Mrv2104 08242108212D

42 46  0  0  1  0            999 V2000
   -2.6657    4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -2.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -2.1737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9814   -2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -2.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1113   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -2.6119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2683   -2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.8355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3493   -1.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0716   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2802   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5649   -2.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 24  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 24 37  1  1  0  0  0
 32 38  1  1  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 28 41  1  0  0  0  0
 22 42  1  1  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 — 13 of approximately 13 results

PHUB002029 Score: 1.0	Cafestol oleate precursor	C₃₈H₆₀O₄ Mono mass: 580.449160412
PHUB002028 Score: 0.981	Cafestol linoleate precursor	C₃₈H₅₈O₄ Mono mass: 578.433510348
PHUB002030 Score: 0.975	Cafestol palmitate precursor	C₃₇H₆₀O₄ Mono mass: 568.449160412
PHUB002031 Score: 0.975	Cafestol stearate precursor	C₃₉H₆₄O₄ Mono mass: 596.480460541
PHUB000001 Score: 0.816	16-O-Methylcafestol precursor	C₂₁H₃₀O₃ Mono mass: 330.219494826
PHUB000006 Score: 0.797	Cafestol 469-83-0 precursor	C₂₀H₂₈O₃ Mono mass: 316.203844762
PHUB002034 Score: 0.768	Kahweol oleate precursor	C₃₈H₅₈O₄ Mono mass: 578.433510348
PHUB002035 Score: 0.762	Kahweol palmitate precursor	C₃₆H₅₆O₄ Mono mass: 552.417860283
PHUB002036 Score: 0.762	Kahweol stearate precursor	C₃₈H₆₀O₄ Mono mass: 580.449160412
PHUB002033 Score: 0.755	Kahweol linoleate precursor	C₃₈H₅₆O₄ Mono mass: 576.417860283
PHUB000914 Score: 0.753	Cafestol (2-hydroxy-) metabolite	C₂₀H₂₈O₄ Mono mass: 332.198759382
PHUB001716 Score: 0.734	Dehydrocafestol precursor	C₂₀H₂₆O₂ Mono mass: 298.193280077
PHUB002056 Score: 0.716	Mascaroside V precursor	C₂₃H₃₀O₅ Mono mass: 386.209324066