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Rishitin
  Mrv2104 06072104192D

29 30  0  0  1  0            999 V2000
    0.3363   -0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4797    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508   -0.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7652    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
 10  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 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 — 26 of approximately 26 results

PHUB000144 Score: 1.0	Rishitin precursor	C₁₄H₂₂O₂ Mono mass: 222.161979948
PHUB000032 Score: 0.828	Carvomenthenol (4-) precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000087 Score: 0.828	Terpinen-4-ol precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000991 Score: 0.785	Limonene-8,9-diol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000108 Score: 0.776	Cadinol precursor	C₁₅H₂₆O Mono mass: 222.198365457
PHUB000110 Score: 0.76	Capsidiol precursor	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB000166 Score: 0.75	Erythrodiol precursor	C₃₀H₅₀O₂ Mono mass: 442.38108085
PHUB000194 Score: 0.75	Uvaol precursor	C₃₀H₅₀O₂ Mono mass: 442.38108085
PHUB000368 Score: 0.75	Rubixanthin 3763-55-1 precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB000970 Score: 0.746	Carveol 99-48-9 / 2102-58-1 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB000162 Score: 0.74	Barringtogenol C precursor	C₃₀H₅₀O₅ Mono mass: 490.36582471
PHUB000090 Score: 0.738	Terpineol-alpha precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000461 Score: 0.738	Anhydrolutein I 92760-20-8 precursor	C₄₀H₅₄O Mono mass: 550.417466359
PHUB000356 Score: 0.724	β-Cryptoxanthin 472-70-8 precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB000370 Score: 0.724	Zeaxanthin 144-68-3 precursor	C₄₀H₅₆O₂ Mono mass: 568.428031043
PHUB000462 Score: 0.724	Zeaxanthin (meso) precursor	C₄₀H₅₆O₂ Mono mass: 568.428031043
PHUB002548 Score: 0.724	cryptoxanthin-(beta) 472-70-8 precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB002077 Score: 0.721	Amyrin-(beta) 559-70-6 precursor	C₃₀H₅₀O Mono mass: 426.38616623
PHUB000468 Score: 0.716	Avenasterol (delta5-) precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB000470 Score: 0.716	Brassicasterol precursor	C₂₈H₄₆O Mono mass: 398.354866101
PHUB000472 Score: 0.716	Campesterol 474-62-4 precursor	C₂₈H₄₈O Mono mass: 400.370516166
PHUB000473 Score: 0.716	Clerosterol precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB000475 Score: 0.716	Dihydrobrassicasterol precursor	C₂₈H₄₈O Mono mass: 400.370516166
PHUB000477 Score: 0.716	Fucosterol precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB000479 Score: 0.716	Sitosterol-beta 83-46-5 precursor	C₂₉H₅₀O Mono mass: 414.38616623
PHUB000481 Score: 0.716	Stigmasterol precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB001459 Score: 0.716	delta-5,24-Stigmastadienol precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB001740 Score: 0.716	Sitosterol 83-46-5 precursor	C₂₉H₅₀O Mono mass: 414.38616623