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Mrv2104 03012313262D

24 24  0  0  0  0            999 V2000
    4.5407   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.5492    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  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

PHUB002502 Score: 1.0	Hulupone 468-62-2 precursor	C₂₀H₂₈O₄ Mono mass: 332.198759382
PHUB002500 Score: 0.752	cis-humulinic acid precursor	C₁₅H₂₂O₄ Mono mass: 266.151809188
PHUB002501 Score: 0.752	trans-isohumulinic acid precursor	C₁₅H₂₂O₄ Mono mass: 266.151809188
PHUB002499 Score: 0.731	trans-isohumulone precursor	C₂₁H₃₂O₄ Mono mass: 348.23005951
PHUB002498 Score: 0.702	cis-isohumulone precursor	C₂₁H₃₀O₅ Mono mass: 362.209324066