Chemical Structure Search

Search by chemical structure

Mrv2104 06072104242D

14 14  0  0  0  0            999 V2000
10000.732310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4470 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8766 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1633 9999.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9998.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9998.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  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
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  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 — 27 of approximately 27 results

PHUB000608 Score: 1.0	Ferulic acid 537-98-4 precursor metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000622 Score: 0.987	Isoferulic acid 537-73-5 metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000638 Score: 0.94	Sinapic acid precursor metabolite	C₁₁H₁₂O₅ Mono mass: 224.068473486
PHUB000574 Score: 0.885	Caffeic acid 331-39-5 precursor metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000607 Score: 0.872	Ferulaldehyde precursor	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB000637 Score: 0.831	Sinapaldehyde 4206-58-0 precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000588 Score: 0.821	Coumaric acid (m-) 588-30-7 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB000576 Score: 0.814	Caffeic acid ethyl ester precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000621 Score: 0.795	Isoeugenol precursor	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB002398 Score: 0.79	3,5-dihydroxycinnamic acid 127791-54-2 metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000523 Score: 0.782	2-Methoxy-5-prop-1-enylphenol precursor	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB000619 Score: 0.775	Hydroxycaffeic acid precursor	C₉H₈O₅ Mono mass: 196.037173358
PHUB000590 Score: 0.769	Coumaric acid (p-) 501-98-4 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB002708 Score: 0.767	Anthenobilic acid 31082-90-3 precursor	C₉H₈O₄ Mono mass: 180.042258738
PHUB001887 Score: 0.756	Methyl p-Coumaric acid 3943-97-3 precursor metabolite	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB000549 Score: 0.75	4-Vinylsyringol precursor	C₁₅H₁₄O₃ Mono mass: 242.094294311
PHUB000600 Score: 0.75	5,5'-Diferulic acid precursor	C₂₀H₁₈O₈ Mono mass: 386.10016754
PHUB001150 Score: 0.75	Ferulic acid-5-5-caffeic acid metabolite	C₁₉H₁₆O₈ Mono mass: 372.084517475
PHUB000328 Score: 0.747	Isorhapontigenin precursor metabolite	C₁₅H₁₄O₄ Mono mass: 258.089208931
PHUB000639 Score: 0.743	Sinapine precursor	C₁₆H₂₄NO₅ Mono mass: 310.164899297
PHUB000630 Score: 0.737	Prenyl caffeate precursor	C₁₄H₁₆O₄ Mono mass: 248.104858995
PHUB000327 Score: 0.735	Rhapontigenin 500-65-2 precursor metabolite	C₁₅H₁₄O₄ Mono mass: 258.089208931
PHUB000547 Score: 0.731	4-Vinylguaiacol 7786-61-0 precursor	C₉H₁₀O₂ Mono mass: 150.068079562
PHUB000592 Score: 0.721	Coumaric acid ethyl ester (p-) precursor	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB001704 Score: 0.718	p-Methoxycinnamaldehyde precursor	C₁₀H₁₀O₂ Mono mass: 162.068079562
PHUB001519 Score: 0.718	Mono-hydroxylated pterostilbene metabolite	C₁₆H₁₆O₄ Mono mass: 272.104858995
PHUB001516 Score: 0.702	Mono-demethylated pterostilbene metabolite	C₁₅H₁₄O₃ Mono mass: 242.094294311
PHUB001523 Score: 0.702	Pinostilbene metabolite	C₁₅H₁₄O₃ Mono mass: 242.094294311