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Mrv2104 02202312462D

25 26  0  0  0  0            999 V2000
    2.3660    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9207    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    2.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3496    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6352    0.8142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    3.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    3.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 16 22  1  6  0  0  0
 16 24  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  23  24  25
M  SBL   1  1  24
M  SMT   1 CO2H
M  SAP   1  1  24  16  1
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 — 8 of approximately 8 results

PHUB002457 Score: 1.0	5-Dihydrocaffeoylquinic acid metabolite	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB002606 Score: 1.0	Dihydrochlorogenic acid metabolite	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB002453 Score: 0.897	5-Dihydroferuloylquinic acid metabolite	C₁₈H₂₄O₈ Mono mass: 368.147117733
PHUB001730 Score: 0.74	Nortrachelogenin precursor	C₂₀H₂₂O₇ Mono mass: 374.136553048
PHUB000314 Score: 0.737	Theogallin precursor	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB000528 Score: 0.717	3,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000530 Score: 0.717	3-O-Caffeoylquinic acid 327-97-9 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000585 Score: 0.717	5-O-Caffeoylquinic acid 906-33-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000625 Score: 0.717	Neochlorogenic acid precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB002511 Score: 0.712	3-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB000525 Score: 0.708	3,4-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000536 Score: 0.708	4,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213