Chemical Structure Search

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Sinalbin
  Mrv2104 02162410022D

27 28  0  0  0  0            999 V2000
   -1.5014    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    3.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    3.3704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    4.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4932    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8572    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6404    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  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  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 21  1  0  0  0  0
 21 23  2  0  0  0  0
 25 27  1  0  0  0  0
  5  8  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

PHUB000819 Score: 1.0	Sinalbin precursor	C₁₄H₁₉NO₁₀S₂ Mono mass: 425.045038164
PHUB000816 Score: 0.957	Glucotropaeolin precursor	C₁₄H₁₉NO₉S₂ Mono mass: 409.050123544
PHUB000812 Score: 0.858	Gluconasturtiin 499-30-9 precursor	C₁₅H₂₁NO₉S₂ Mono mass: 423.065773608
PHUB000809 Score: 0.806	Glucolepidiin precursor	C₉H₁₇NO₉S₂ Mono mass: 347.034473479
PHUB000799 Score: 0.795	Glucoberteroin precursor	C₁₃H₂₅NO₉S₃ Mono mass: 435.069144911
PHUB000808 Score: 0.791	Glucoiberverin precursor	C₁₁H₂₁NO₉S₃ Mono mass: 407.037844782
PHUB000813 Score: 0.791	Glucoputranjivin precursor	C₁₀H₁₉NO₉S₂ Mono mass: 361.050123544
PHUB000805 Score: 0.786	Glucoerucin precursor	C₁₂H₂₃NO₉S₃ Mono mass: 421.053494847
PHUB000804 Score: 0.784	Glucocochlearin precursor	C₁₁H₂₁NO₉S₂ Mono mass: 375.065773608
PHUB000810 Score: 0.782	Gluconapin precursor	C₁₁H₁₉NO₉S₂ Mono mass: 373.050123544
PHUB000801 Score: 0.777	Glucobrassicin precursor	C₁₆H₂₀N₂O₉S₂ Mono mass: 448.06102258
PHUB000820 Score: 0.777	Sinigrin precursor	C₁₀H₁₇NO₉S₂ Mono mass: 359.034473479
PHUB000800 Score: 0.774	Glucobrassicanapin precursor	C₁₂H₂₁NO₉S₂ Mono mass: 387.065773608
PHUB000796 Score: 0.773	4-Hydroxyglucobrassicin precursor	C₁₆H₂₀N₂O₁₀S₂ Mono mass: 464.0559372
PHUB000798 Score: 0.772	Glucoalyssin precursor	C₁₃H₂₅NO₁₀S₃ Mono mass: 451.064059531
PHUB000807 Score: 0.768	Glucoiberin 554-88-1 precursor	C₁₁H₂₁NO₁₀S₃ Mono mass: 423.032759402
PHUB000814 Score: 0.764	Glucoraphanin precursor	C₁₂H₂₃NO₁₀S₃ Mono mass: 437.048409467
PHUB000818 Score: 0.764	Progoitrin 585-95-5 precursor	C₁₁H₁₉NO₁₀S₂ Mono mass: 389.045038164
PHUB000802 Score: 0.763	Glucocapparin precursor	C₈H₁₅NO₉S₂ Mono mass: 333.018823415
PHUB000797 Score: 0.757	4-Methoxyglucobrassicin precursor	C₁₇H₂₂N₂O₁₀S₂ Mono mass: 478.071587264
PHUB000803 Score: 0.756	Glucocheirolin precursor	C₁₁H₂₁NO₁₁S₃ Mono mass: 439.027674022
PHUB000811 Score: 0.756	Gluconapoleiferin 19764-03-5 precursor	C₁₂H₂₁NO₁₀S₂ Mono mass: 403.060688228
PHUB000806 Score: 0.752	Glucoerysolin precursor	C₁₂H₂₃NO₁₁S₃ Mono mass: 453.043324087
PHUB001899 Score: 0.748	Glucoraphasatin 28463-23-2 precursor	C₁₂H₂₁NO₉S₃ Mono mass: 419.037844782
PHUB000815 Score: 0.726	Glucoraphenin precursor	C₁₂H₂₁NO₁₀S₃ Mono mass: 435.032759402
PHUB000817 Score: 0.704	Neoglucobrassicin precursor	C₁₇H₂₂N₂O₁₀S₂ Mono mass: 478.071587264