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Isoleucine-Betaxanthin
  Mrv2104 06072104222D

24 24  0  0  1  0            999 V2000
   13.7357  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7357  -12.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -12.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -12.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5922  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1646  -12.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -13.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -7.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361   -7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159   -7.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4170   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1621   -7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679   -6.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8736   -7.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5799  -11.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7477   -6.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 16 20  1  0  0  0  0
  6 23  1  1  0  0  0
 17 24  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 — 29 of approximately 29 results

PHUB000436 Score: 1.0	Isoleucine-betaxanthin precursor	C₁₅H₂₀N₂O₆ Mono mass: 324.132136372
PHUB000450 Score: 1.0	Valine-betaxanthin precursor	C₁₄H₁₈N₂O₆ Mono mass: 310.116486308
PHUB000435 Score: 0.958	Leucine-betaxanthin precursor	C₁₅H₂₀N₂O₆ Mono mass: 324.132136372
PHUB001470 Score: 0.957	Alanine-betaxanthin precursor	C₁₂H₁₄N₂O₆ Mono mass: 282.085186179
PHUB000456 Score: 0.946	5-Hydroxynorvaline-betaxanthin precursor	C₁₄H₁₈N₂O₇ Mono mass: 326.111400928
PHUB000452 Score: 0.94	Lysine-betaxanthin precursor	C₁₅H₂₁N₃O₆ Mono mass: 339.143035408
PHUB000449 Score: 0.939	Serine-betaxantin precursor	C₁₂H₁₄N₂O₇ Mono mass: 298.080100799
PHUB001473 Score: 0.939	Serine-betaxanthin precursor	C₁₂H₁₄N₂O₇ Mono mass: 298.080100799
PHUB000444 Score: 0.938	Glycine-betaxanthin 135545-99-2 precursor	C₁₁H₁₂N₂O₆ Mono mass: 268.069536114
PHUB000453 Score: 0.924	Threonine-betaxanthin precursor	C₁₃H₁₆N₂O₇ Mono mass: 312.095750863
PHUB000439 Score: 0.918	Aspartic acid-betaxanthin 5375-63-3 precursor	C₁₃H₁₄N₂O₈ Mono mass: 326.075015419
PHUB000447 Score: 0.908	Proline-betaxanthin 2181-75-1 precursor	C₁₄H₁₆N₂O₆ Mono mass: 308.100836243
PHUB001471 Score: 0.908	Proline-isobetaxanthin precursor	C₁₄H₁₆N₂O₆ Mono mass: 308.100836243
PHUB000455 Score: 0.907	Ethanolamine-betaxanthin precursor	C₁₁H₁₄N₂O₅ Mono mass: 254.090271559
PHUB000438 Score: 0.898	Methionine-betaxanthin precursor	C₁₄H₁₈N₂O₆S Mono mass: 342.088557482
PHUB000434 Score: 0.892	Asparagine-betaxanthin precursor	C₁₃H₁₅N₃O₇ Mono mass: 325.090999835
PHUB000445 Score: 0.891	γ-Aminobutyric acid-betaxanthin precursor	C₁₃H₁₆N₂O₆ Mono mass: 296.100836243
PHUB000432 Score: 0.887	glutamine-betaxanthin 904-62-1 precursor	C₁₄H₁₇N₃O₇ Mono mass: 339.106649899
PHUB000451 Score: 0.887	Arginine-betaxanthin precursor	C₁₅H₂₁N₅O₆ Mono mass: 367.149183416
PHUB000437 Score: 0.859	Methionine sulfoxide-betaxanthin 5296-79-7 precursor	C₁₄H₁₈N₂O₇S Mono mass: 358.083472102
PHUB000448 Score: 0.831	Phenylalanine-betaxanthin precursor	C₁₈H₁₈N₂O₆ Mono mass: 358.116486308
PHUB000404 Score: 0.812	Betalamic acid precursor	C₉H₉NO₅ Mono mass: 211.048072394
PHUB000440 Score: 0.77	Tyramine-betaxanthin 5589-85-5 precursor	C₁₇H₁₈N₂O₅ Mono mass: 330.121571688
PHUB000446 Score: 0.765	Histamine-betaxanthin precursor	C₁₄H₁₆N₄O₄ Mono mass: 304.117155011
PHUB000442 Score: 0.757	Histidine-betaxanthin 81943-08-0 precursor	C₁₅H₁₆N₄O₆ Mono mass: 348.106984251
PHUB001472 Score: 0.755	Dopa-betaxanthin 71199-31-0 precursor	C₁₈H₁₈N₂O₈ Mono mass: 390.106315548
PHUB000441 Score: 0.739	Dopamine-betaxanthin 5375-64-4 precursor	C₁₇H₁₈N₂O₆ Mono mass: 346.116486308
PHUB000431 Score: 0.724	3-Methoxy-tyramine-betaxanthin precursor	C₁₈H₂₀N₂O₆ Mono mass: 360.132136372
PHUB000454 Score: 0.7	Tryptophan-betaxanthin precursor	C₂₀H₁₉N₃O₆ Mono mass: 397.127385344