Chemical Structure Search

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6506968
  Mrv2104 01132314502D

26 27  0  0  0  0            999 V2000
    3.5219    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  1  0  0  0  0
  7 26  1  0  0  0  0
  9  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  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 — 4 of approximately 4 results

PHUB002568 Score: 1.0	N-Caffeoyl-3-O-hydroxytyrosine 53755-02-5 precursor	C₁₈H₁₇NO₇ Mono mass: 359.100501891
PHUB000597 Score: 0.916	Coumaroyl tyrosine (p-) precursor	C₁₈H₁₇NO₅ Mono mass: 327.110672651
PHUB002571 Score: 0.741	N-Caffeoyl-L-glutamic acid precursor	C₁₄H₁₅NO₇ Mono mass: 309.084851827
PHUB000577 Score: 0.716	Caffeoyl aspartic acid precursor	C₁₃H₁₃NO₆ Mono mass: 279.074287143