Chemical Structure Search

Search by chemical structure

Mrv2104 03102314372D

22 24  0  0  0  0            999 V2000
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  13   1
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 — 30 of approximately 44 results

PHUB002695 Score: 1.0	4'-Methoxycyanidin metabolite	C₁₆H₁₃O₆ Mono mass: 301.070664559
PHUB001626 Score: 0.977	Peonidin precursor	C₁₆H₁₃O₆ Mono mass: 301.070664559
PHUB002694 Score: 0.977	3'-Methoxycyanidin metabolite	C₁₆H₁₃O₆ Mono mass: 301.070664559
PHUB001419 Score: 0.969	Petunidin precursor metabolite	C₁₆H₁₃O₇ Mono mass: 317.065579179
PHUB001455 Score: 0.962	Malvidin precursor	C₁₇H₁₅O₇ Mono mass: 331.081229243
PHUB000483 Score: 0.953	Cyanidin precursor	C₁₅H₁₁O₆ Mono mass: 287.055014494
PHUB001418 Score: 0.953	Delphinidin precursor	C₁₅H₁₁O₇ Mono mass: 303.049929114
PHUB000505 Score: 0.89	Pelargonidin precursor	C₁₅H₁₁O₅ Mono mass: 271.060099874
PHUB000662 Score: 0.814	Isorhamnetin precursor metabolite	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000721 Score: 0.803	Rhamnetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000694 Score: 0.791	Myricetin precursor	C₁₅H₁₀O₈ Mono mass: 318.037567282
PHUB000702 Score: 0.791	Quercetin 117-39-5 precursor metabolite	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000657 Score: 0.775	Fisetin precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000671 Score: 0.771	Kaempferide precursor	C₁₆H₁₁O₆ Mono mass: 299.056111654
PHUB000655 Score: 0.765	Axillarin precursor	C₁₇H₁₄O₈ Mono mass: 346.068867411
PHUB001876 Score: 0.759	Betuletol 35214-88-1 precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000900 Score: 0.755	Nepetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000647 Score: 0.754	3,7-Dimethylquercetin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000880 Score: 0.753	Diosmetin precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000890 Score: 0.741	Jaceosidin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000672 Score: 0.739	Kaempferol precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000871 Score: 0.739	Chrysoeriol precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000882 Score: 0.736	Eupatilin precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB000878 Score: 0.731	Cirsiliol precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000883 Score: 0.731	Eupatorin precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB002994 Score: 0.731	5,3′-didemethylsinensetin metabolite	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB000656 Score: 0.73	Chrysosplenetin precursor	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000910 Score: 0.729	Tricin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000885 Score: 0.728	Geraldone precursor	C₁₆H₁₂O₅ Mono mass: 284.068473486
PHUB000658 Score: 0.725	Galangin precursor	C₁₅H₁₀O₅ Mono mass: 270.052823422
PHUB000857 Score: 0.725	6-Hydroxyluteolin precursor	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000909 Score: 0.72	Thymonin precursor	C₁₈H₁₆O₈ Mono mass: 360.084517475