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Alphitolic acid (3-O-trans-p-coumaroyl-)
  Mrv2104 06072104192D

45 50  0  0  0  0            999 V2000
    1.0765   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702   -0.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  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 34 results

PHUB000157 Score: 1.0	Alphitolic acid (3-O-p-coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000158 Score: 1.0	Alphitolic acid (3-O-trans-p-coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000176 Score: 0.859	maslinic acid (3-O-p-Coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000177 Score: 0.859	maslinic acid (3-O-trans-p-Coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000192 Score: 0.831	Ursolic acid (cis-3-O-hydroxycinnamoyl-) precursor	C₃₉H₅₄O₅ Mono mass: 602.397124839
PHUB000193 Score: 0.831	Ursolic acid (trans-3-O-hydroxycinnamoyl-) precursor	C₃₉H₅₄O₅ Mono mass: 602.397124839
PHUB000545 Score: 0.81	4-p-Coumaroylquinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000598 Score: 0.81	Coumaroylquinic acid (p-) precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000155 Score: 0.796	2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid precursor	C₃₉H₅₄O₅ Mono mass: 602.397124839
PHUB000534 Score: 0.794	3-p-Coumaroylquinic acid 1899-30-5 precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000558 Score: 0.794	5-p-Coumaroylquinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002562 Score: 0.794	3-O-p-Coumaroylquinic acid 1899-30-5 precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000537 Score: 0.766	4-O-Caffeoylquinic acid 905-99-7 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000620 Score: 0.757	Isochlorogenic acid b precursor	C₂₆H₂₆O₁₁ Mono mass: 514.147511657
PHUB000528 Score: 0.752	3,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000530 Score: 0.752	3-O-Caffeoylquinic acid 327-97-9 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000585 Score: 0.752	5-O-Caffeoylquinic acid 906-33-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000625 Score: 0.752	Neochlorogenic acid precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000521 Score: 0.748	24-Methylenecholestanol ferulate precursor	C₃₈H₅₆O₄ Mono mass: 576.417860283
PHUB000525 Score: 0.742	3,4-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000536 Score: 0.742	4,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB002460 Score: 0.741	Coumaroyl quinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002605 Score: 0.741	Dehydroxy-chlorogenic acid metabolite	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002511 Score: 0.734	3-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB000512 Score: 0.732	1,3-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000513 Score: 0.732	1,5-Dicaffeoylquinic acid 30964-13-7 precursor metabolite	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000603 Score: 0.732	Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB001922 Score: 0.732	1,3-O-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB002635 Score: 0.73	1,4-O-Dicaffeoylquinic acid 1182-34-9 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB002471 Score: 0.729	4-Caffeoylquinic-1,5-lactone metabolite	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB002512 Score: 0.729	4-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB000541 Score: 0.725	4-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000514 Score: 0.717	1-O-Caffeoylquinic acid 928005-87-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000529 Score: 0.713	3,5-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB000531 Score: 0.713	3-Feruloylquinic acid 87099-72-7 precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000550 Score: 0.713	5-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000546 Score: 0.707	4-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908