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3,4-Dicaffeoylquinic acid
  Mrv2104 06072104232D

37 39  0  0  1  0            999 V2000
    7.4817   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9094   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3383   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  4 35  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 11  9  1  0  0  0  0
 25 23  1  0  0  0  0
 21 22  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 — 30 of approximately 46 results

PHUB000525 Score: 1.0	3,4-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000536 Score: 1.0	4,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000528 Score: 0.985	3,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000530 Score: 0.985	3-O-Caffeoylquinic acid 327-97-9 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000585 Score: 0.985	5-O-Caffeoylquinic acid 906-33-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000625 Score: 0.985	Neochlorogenic acid precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000620 Score: 0.978	Isochlorogenic acid b precursor	C₂₆H₂₆O₁₁ Mono mass: 514.147511657
PHUB000512 Score: 0.957	1,3-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000513 Score: 0.957	1,5-Dicaffeoylquinic acid 30964-13-7 precursor metabolite	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000603 Score: 0.957	Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB001922 Score: 0.957	1,3-O-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB002471 Score: 0.951	4-Caffeoylquinic-1,5-lactone metabolite	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB002512 Score: 0.951	4-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB000537 Score: 0.949	4-O-Caffeoylquinic acid 905-99-7 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB002460 Score: 0.949	Coumaroyl quinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002605 Score: 0.949	Dehydroxy-chlorogenic acid metabolite	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000526 Score: 0.944	3,4-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB002511 Score: 0.944	3-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB002635 Score: 0.943	1,4-O-Dicaffeoylquinic acid 1182-34-9 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000529 Score: 0.931	3,5-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB000531 Score: 0.931	3-Feruloylquinic acid 87099-72-7 precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000550 Score: 0.931	5-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000514 Score: 0.929	1-O-Caffeoylquinic acid 928005-87-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000534 Score: 0.926	3-p-Coumaroylquinic acid 1899-30-5 precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000558 Score: 0.926	5-p-Coumaroylquinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002562 Score: 0.926	3-O-p-Coumaroylquinic acid 1899-30-5 precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000535 Score: 0.905	3-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB000562 Score: 0.905	5-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB000541 Score: 0.896	4-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000545 Score: 0.89	4-p-Coumaroylquinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000598 Score: 0.89	Coumaroylquinic acid (p-) precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000546 Score: 0.872	4-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB002424 Score: 0.847	Feruloylquinic acid precursor	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB002473 Score: 0.827	5-Caffeoylquinic acid-4'-sulfate metabolite	C₁₆H₁₈O₁₂S Mono mass: 434.051897194
PHUB000584 Score: 0.817	Chicoric acid precursor	C₂₂H₁₈O₁₂ Mono mass: 474.07982602
PHUB000579 Score: 0.803	Caffeoyl tartaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966