Chemical Structure Search

Search by chemical structure

2,15,17-tridecarboxy-neobetanin
  Mrv2104 06072104222D

30 33  0  0  1  0            999 V2000
   20.7424  -15.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4564  -15.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4518  -14.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7348  -14.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0208  -14.6974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0237  -15.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1137  -22.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8392  -22.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5388  -22.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5421  -21.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8280  -21.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107  -21.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8298  -20.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4123  -19.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4081  -19.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855  -17.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7675  -18.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8124  -17.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0664  -18.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8666  -18.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4184  -18.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1642  -17.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584  -17.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2434  -18.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7466  -16.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1705  -15.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7298  -13.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3017  -14.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1621  -14.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2975  -13.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 26  1  1  0  0  0
  4 27  1  1  0  0  0
  3  4  1  0  0  0  0
  5 28  1  6  0  0  0
 11 13  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
 28 30  1  0  0  0  0
 13 14  2  0  0  0  0
M  END

Search Options

Similarity

Substructure

Exact

Similarity threshold

Minimum Weight

Maximum Weight

Maximum Results

Filter Entry Types (default all):
PrecursorsMetabolites

Load example MarvinJS Tutorials

(+)-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

PHUB000421 Score: 1.0	2,15,17-tridecarboxy-neobetanin precursor metabolite	C₂₁H₂₄N₂O₇ Mono mass: 416.158351121
PHUB000415 Score: 0.794	17-decarboxy-neobetanin precursor metabolite	C₂₃H₂₄N₂O₁₁ Mono mass: 504.138009601
PHUB000409 Score: 0.783	Neobetanin 71199-29-6 precursor	C₂₄H₂₄N₂O₁₃ Mono mass: 548.127838841