Chemical Structure Search

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Norbixin
  Mrv2104 06072104232D

28 27  0  0  0  0            999 V2000
   -4.6604   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490   -2.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -2.6307    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  1 25  1  0  0  0  0
  3 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  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 — 3 of approximately 3 results

PHUB000466 Score: 1.0	Norbixin precursor	C₂₄H₂₈O₄ Mono mass: 380.198759382
PHUB000353 Score: 0.841	Crocetin 27876-94-4 precursor	C₂₀H₂₄O₄ Mono mass: 328.167459253
PHUB000465 Score: 0.837	Bixin precursor	C₂₅H₃₀O₄ Mono mass: 394.214409446