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Mrv2104 06072104223D

29 31  0  0  0  0            999 V2000
    4.9960    1.9907   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    1.8225   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    1.0875   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    0.7925    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.5313    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -1.7948   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    1.3652    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.5374   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -1.1031   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.7288    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.0900   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.9796    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.0330   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -0.1148    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -2.0814    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8925    1.8210    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    0.2559   -1.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8319   -1.9496    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    3.0869    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -0.6147   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.4561   -0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -1.1853    1.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    1.0041    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.4377    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.3736    2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    3.7734    1.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    3.5387    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.6104   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -1.4152   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 15  9  1  6  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  1  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  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 — 14 of approximately 14 results

PHUB000454 Score: 1.0	Tryptophan-betaxanthin precursor	C₂₀H₁₉N₃O₆ Mono mass: 397.127385344
PHUB000448 Score: 0.821	Phenylalanine-betaxanthin precursor	C₁₈H₁₈N₂O₆ Mono mass: 358.116486308
PHUB001472 Score: 0.787	Dopa-betaxanthin 71199-31-0 precursor	C₁₈H₁₈N₂O₈ Mono mass: 390.106315548
PHUB000442 Score: 0.738	Histidine-betaxanthin 81943-08-0 precursor	C₁₅H₁₆N₄O₆ Mono mass: 348.106984251
PHUB000440 Score: 0.717	Tyramine-betaxanthin 5589-85-5 precursor	C₁₇H₁₈N₂O₅ Mono mass: 330.121571688
PHUB000431 Score: 0.717	3-Methoxy-tyramine-betaxanthin precursor	C₁₈H₂₀N₂O₆ Mono mass: 360.132136372
PHUB000441 Score: 0.714	Dopamine-betaxanthin 5375-64-4 precursor	C₁₇H₁₈N₂O₆ Mono mass: 346.116486308
PHUB000435 Score: 0.705	Leucine-betaxanthin precursor	C₁₅H₂₀N₂O₆ Mono mass: 324.132136372
PHUB000407 Score: 0.704	Betanidin 2181-76-2 precursor metabolite	C₁₈H₁₆N₂O₈ Mono mass: 388.090665483
PHUB000408 Score: 0.704	Isobetanidin precursor metabolite	C₁₈H₁₇N₂O₈ Mono mass: 389.097941936
PHUB000456 Score: 0.704	5-Hydroxynorvaline-betaxanthin precursor	C₁₄H₁₈N₂O₇ Mono mass: 326.111400928
PHUB000436 Score: 0.7	Isoleucine-betaxanthin precursor	C₁₅H₂₀N₂O₆ Mono mass: 324.132136372
PHUB000450 Score: 0.7	Valine-betaxanthin precursor	C₁₄H₁₈N₂O₆ Mono mass: 310.116486308
PHUB000446 Score: 0.7	Histamine-betaxanthin precursor	C₁₄H₁₆N₄O₄ Mono mass: 304.117155011