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Mrv2104 03222310282D

26 27  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 21  1  1  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  6  0  0  0
 17 23  1  1  0  0  0
 18 22  1  6  0  0  0
 21 25  1  0  0  0  0
 26 21  2  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 — 30 of approximately 56 results

PHUB002840 Score: 1.0	Hippuric acid-4’-glucuronide metabolite	C₁₅H₁₇NO₁₀ Mono mass: 371.085245751
PHUB002838 Score: 0.926	Hippuric acid-3’-glucuronide metabolite	C₁₅H₁₇NO₁₀ Mono mass: 371.085245751
PHUB002389 Score: 0.779	Tyrosol glucuronide metabolite	C₁₄H₁₈O₈ Mono mass: 314.10016754
PHUB001256 Score: 0.778	4-(1-Carboxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001582 Score: 0.778	Benzoic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB002848 Score: 0.768	Phenylacetic acid-4’-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB001586 Score: 0.758	3-Phenylpropionic acid-4'-O-glucuronide metabolite	C₁₅H₁₈O₉ Mono mass: 342.09508216
PHUB001483 Score: 0.741	trans-Resveratrol-4'-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001505 Score: 0.741	cis-Resveratrol-4'-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB002669 Score: 0.736	Vanillin-4-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB001514 Score: 0.735	Pterostilbene-glucuronide metabolite	C₂₂H₂₄O₉ Mono mass: 432.142032353
PHUB002844 Score: 0.734	Phenylacetic acid-3’-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002390 Score: 0.733	Hydroxytyrosol 4'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002602 Score: 0.733	Hydroxytyrosol 4′-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002817 Score: 0.733	Benzoic acid-3-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001255 Score: 0.73	4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001290 Score: 0.73	Protocatechuic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001517 Score: 0.73	Mono-demethylated pterostilbene glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB001531 Score: 0.727	trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide metabolite	C₂₆H₂₈O₁₅ Mono mass: 580.142820202
PHUB001537 Score: 0.727	trans-deoxyrhapontin-5-O-β-d-glucuronide metabolite	C₂₇H₃₂O₁₄ Mono mass: 580.17920571
PHUB001491 Score: 0.724	Dihydro-resveratrol-3,5-diglucuronide metabolite	C₂₆H₃₀O₁₅ Mono mass: 582.158470266
PHUB002262 Score: 0.724	5-(Phenyl)valeric acid-3′-glucuronide metabolite	C₁₇H₂₂O₉ Mono mass: 370.126382288
PHUB002852 Score: 0.724	3’-hydroxyphenyl-acetic acid- 4’-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001411 Score: 0.722	trans-Resveratrol 3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001481 Score: 0.722	resveratrol-3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001482 Score: 0.722	trans-resveratrol-5-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001504 Score: 0.722	cis-Resveratrol-3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001530 Score: 0.722	trans-Resveratrol-2-C-β-D-/4'-O-β-D-diglucuronide metabolite	C₂₆H₂₈O₁₅ Mono mass: 580.142820202
PHUB001536 Score: 0.722	trans-deoxyrhapontigenin-3-O-β-d-glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB002391 Score: 0.722	Hydroxytyrosol 3'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002903 Score: 0.722	5-Carboxyresorcinol 3-O-beta-D-Glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.05869664
PHUB002247 Score: 0.721	5-(Phenyl)-γ-valerolactone-4'-glucuronide metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224