Chemical Structure Search

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196915
  Mrv2104 10062208502D

25 25  0  0  0  0            999 V2000
    4.0954    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  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 — 6 of approximately 6 results

PHUB002493 Score: 1.0	Cohumulone 142628-20-4 precursor	C₂₀H₂₈O₅ Mono mass: 348.193674002
PHUB002495 Score: 1.0	Adhumulone 1128114-86-2 precursor	C₂₁H₃₀O₅ Mono mass: 362.209324066
PHUB001400 Score: 0.985	Humulone 26472-41-3 precursor	C₂₁H₃₀O₅ Mono mass: 362.209324066
PHUB002492 Score: 0.851	adlupulone 28374-71-2 precursor	C₂₆H₃₈O₄ Mono mass: 414.277009704
PHUB002496 Score: 0.851	colupulone 468-27-9 precursor	C₂₅H₃₆O₄ Mono mass: 400.261359639
PHUB001681 Score: 0.838	Lupulone 468-28-0 precursor	C₂₆H₃₈O₄ Mono mass: 414.277009704