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Tricyclodehydroisohumulone
  Mrv2104 06072104322D

28 30  0  0  1  0            999 V2000
    4.7977   -2.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7246   -0.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5983    0.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9099    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3296    0.8516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3501   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  1  0  0  0
 11 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  6  0  0  0
 17 12  1  0  0  0  0
 16 28  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 — 5 of approximately 5 results

PHUB001707 Score: 1.0	Tricyclodehydroisohumulone precursor	C₂₁H₂₈O₅ Mono mass: 360.193674002
PHUB002498 Score: 0.923	cis-isohumulone precursor	C₂₁H₃₀O₅ Mono mass: 362.209324066
PHUB002499 Score: 0.863	trans-isohumulone precursor	C₂₁H₃₂O₄ Mono mass: 348.23005951
PHUB002500 Score: 0.838	cis-humulinic acid precursor	C₁₅H₂₂O₄ Mono mass: 266.151809188
PHUB002501 Score: 0.838	trans-isohumulinic acid precursor	C₁₅H₂₂O₄ Mono mass: 266.151809188