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Betalamic acid
  Mrv2104 06072104222D

20 20  0  0  0  0            999 V2000
    4.9333   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -7.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6454   -8.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -7.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -5.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -4.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -5.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -8.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -8.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -9.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -9.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -7.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -8.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -8.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6  7  2  0  0  0  0
  2 16  1  6  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  1  2  1  0  0  0  0
 14 19  1  0  0  0  0
  7  9  1  0  0  0  0
 18 20  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 — 26 of approximately 26 results

PHUB000404 Score: 1.0	Betalamic acid precursor	C₉H₉NO₅ Mono mass: 211.048072394
PHUB000455 Score: 0.893	Ethanolamine-betaxanthin precursor	C₁₁H₁₄N₂O₅ Mono mass: 254.090271559
PHUB000445 Score: 0.876	γ-Aminobutyric acid-betaxanthin precursor	C₁₃H₁₆N₂O₆ Mono mass: 296.100836243
PHUB000444 Score: 0.865	Glycine-betaxanthin 135545-99-2 precursor	C₁₁H₁₂N₂O₆ Mono mass: 268.069536114
PHUB001470 Score: 0.848	Alanine-betaxanthin precursor	C₁₂H₁₄N₂O₆ Mono mass: 282.085186179
PHUB000449 Score: 0.832	Serine-betaxantin precursor	C₁₂H₁₄N₂O₇ Mono mass: 298.080100799
PHUB001473 Score: 0.832	Serine-betaxanthin precursor	C₁₂H₁₄N₂O₇ Mono mass: 298.080100799
PHUB000452 Score: 0.823	Lysine-betaxanthin precursor	C₁₅H₂₁N₃O₆ Mono mass: 339.143035408
PHUB000456 Score: 0.817	5-Hydroxynorvaline-betaxanthin precursor	C₁₄H₁₈N₂O₇ Mono mass: 326.111400928
PHUB000436 Score: 0.812	Isoleucine-betaxanthin precursor	C₁₅H₂₀N₂O₆ Mono mass: 324.132136372
PHUB000450 Score: 0.812	Valine-betaxanthin precursor	C₁₄H₁₈N₂O₆ Mono mass: 310.116486308
PHUB000435 Score: 0.807	Leucine-betaxanthin precursor	C₁₅H₂₀N₂O₆ Mono mass: 324.132136372
PHUB000453 Score: 0.798	Threonine-betaxanthin precursor	C₁₃H₁₆N₂O₇ Mono mass: 312.095750863
PHUB000439 Score: 0.793	Aspartic acid-betaxanthin 5375-63-3 precursor	C₁₃H₁₄N₂O₈ Mono mass: 326.075015419
PHUB000447 Score: 0.784	Proline-betaxanthin 2181-75-1 precursor	C₁₄H₁₆N₂O₆ Mono mass: 308.100836243
PHUB001471 Score: 0.784	Proline-isobetaxanthin precursor	C₁₄H₁₆N₂O₆ Mono mass: 308.100836243
PHUB000434 Score: 0.77	Asparagine-betaxanthin precursor	C₁₃H₁₅N₃O₇ Mono mass: 325.090999835
PHUB000432 Score: 0.766	glutamine-betaxanthin 904-62-1 precursor	C₁₄H₁₇N₃O₇ Mono mass: 339.106649899
PHUB000438 Score: 0.766	Methionine-betaxanthin precursor	C₁₄H₁₈N₂O₆S Mono mass: 342.088557482
PHUB000451 Score: 0.766	Arginine-betaxanthin precursor	C₁₅H₂₁N₅O₆ Mono mass: 367.149183416
PHUB000440 Score: 0.749	Tyramine-betaxanthin 5589-85-5 precursor	C₁₇H₁₈N₂O₅ Mono mass: 330.121571688
PHUB000437 Score: 0.732	Methionine sulfoxide-betaxanthin 5296-79-7 precursor	C₁₄H₁₈N₂O₇S Mono mass: 358.083472102
PHUB000441 Score: 0.717	Dopamine-betaxanthin 5375-64-4 precursor	C₁₇H₁₈N₂O₆ Mono mass: 346.116486308
PHUB000446 Score: 0.717	Histamine-betaxanthin precursor	C₁₄H₁₆N₄O₄ Mono mass: 304.117155011
PHUB000448 Score: 0.717	Phenylalanine-betaxanthin precursor	C₁₈H₁₈N₂O₆ Mono mass: 358.116486308
PHUB000431 Score: 0.702	3-Methoxy-tyramine-betaxanthin precursor	C₁₈H₂₀N₂O₆ Mono mass: 360.132136372