Chemical Structure Search

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Mrv2104 06072104223D

68 71  0  0  0  0            999 V2000
   -3.1923    3.3913   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.2278    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287   -2.1026   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -2.6780    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    1.8081   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.8923   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491    0.5108   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -0.7211    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    1.4624   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.0895   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    1.7139   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.2577   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.2085   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206   -0.4192    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7810    4.2526   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270    3.2555   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2692   -1.0110   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -1.7449   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    1.5748   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.0593   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599   -1.0915   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -1.2610    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4523    2.9003   -0.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0876    1.9312   -0.5754 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0869   -2.0027   -1.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7044   -0.9343    0.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6074    2.6989    0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4249    1.4814   -0.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2286   -3.0812   -0.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2882   -0.6080    1.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.3588    1.6104    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9305    0.1994   -0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6488   -2.7711    0.5352 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4453   -1.2476    2.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.9305    0.3396    0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9168   -0.7306   -1.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5354   -1.7828    0.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0279   -0.7783    2.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5884   -1.6096   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2661   -0.8467    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1553    0.6222   -0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5264   -0.2559   -0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0169   -1.7216   -0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6429   -1.0336    1.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2338    4.3177    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7850    4.1912   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7904    2.5099   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4995    1.5100    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7723   -4.3308   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011    0.7411    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3520    2.0110    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9783    0.4288   -1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6197   -2.5512    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4902   -2.6306    2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0140   -0.4785    0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1274   -2.0680   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4868   -2.1559    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777    0.5804    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6896   -2.8953   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.3587    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1965   -0.3301   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6153   -1.0811   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5300    1.8885   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4369    1.0401   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9631   -1.2394   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873   -1.8121    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8060   -0.9614   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -1.5916    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 23 15  1  1  0  0  0
 15 45  1  0  0  0  0
 24 16  1  6  0  0  0
 16 46  1  0  0  0  0
 25 17  1  1  0  0  0
 17 61  1  0  0  0  0
 26 18  1  6  0  0  0
 18 62  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 63  1  0  0  0  0
 24 28  1  0  0  0  0
 24 64  1  0  0  0  0
 25 29  1  0  0  0  0
 25 65  1  0  0  0  0
 26 30  1  0  0  0  0
 26 66  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  6  0  0  0
 28 32  1  0  0  0  0
 28 48  1  1  0  0  0
 29 33  1  0  0  0  0
 29 49  1  6  0  0  0
 30 34  1  0  0  0  0
 30 50  1  1  0  0  0
 31 35  1  0  0  0  0
 31 51  1  1  0  0  0
 32 36  1  0  0  0  0
 32 52  1  6  0  0  0
 33 37  1  0  0  0  0
 33 53  1  1  0  0  0
 34 38  1  0  0  0  0
 34 54  1  6  0  0  0
 35 41  1  0  0  0  0
 35 55  1  6  0  0  0
 36 42  1  0  0  0  0
 36 56  1  1  0  0  0
 37 43  1  0  0  0  0
 37 57  1  1  0  0  0
 38 44  1  0  0  0  0
 38 58  1  6  0  0  0
 39 59  2  0  0  0  0
 39 67  1  0  0  0  0
 40 60  2  0  0  0  0
 40 68  1  0  0  0  0
 41 61  1  1  0  0  0
 41 63  1  0  0  0  0
 42 62  1  6  0  0  0
 42 64  1  0  0  0  0
 43 65  1  0  0  0  0
 43 67  1  1  0  0  0
 44 66  1  0  0  0  0
 44 68  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 — 1 of approximately 1 results

PHUB000354 Score: 1.0		Crocin precursor	C₄₄H₆₄O₂₄ Mono mass: 976.378752941