Chemical Structure Search

Search by chemical structure

<string xmlns="http://www.chemspider.com/">
  Mrv2104 03162315162D

16 16  0  0  1  0            999 V2000
    2.2321    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6257    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    0.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  6  0  0  0
  6 12  1  0  0  0  0
 10 15  1  0  0  0  0
  5 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  14  15  16
M  SBL   1  1  13
M  SMT   1 CO2H
M  SAP   1  1  15  10  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 — 24 of approximately 24 results

PHUB001987 Score: 1.0	4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₅ Mono mass: 226.084123551
PHUB001749 Score: 0.941	5-(3'-Hydroxyphenyl)-gamma-hydroxyvaleric acid metabolite	C₁₁H₁₄O₄ Mono mass: 210.089208931
PHUB002781 Score: 0.924	4-Hydroxy-5-(3'-hydroxy- 4'-methoxyphenyl)valeric acid metabolite	C₁₂H₁₆O₅ Mono mass: 240.099773615
PHUB002783 Score: 0.924	4-Hydroxy-5-(4'-hydroxy- 3'-methoxyphenyl)valeric acid metabolite	C₁₂H₁₆O₅ Mono mass: 240.099773615
PHUB001061 Score: 0.847	5-(3',4'-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₄ Mono mass: 210.089208931
PHUB001836 Score: 0.818	3’,4’,5’-Trihydroxyphenylvaleric acid metabolite	C₁₁H₁₄O₅ Mono mass: 226.084123551
PHUB001060 Score: 0.816	5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 21618-92-8 metabolite	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB001993 Score: 0.816	5-(3',4'-dihydroxyphenyl)-γ-valerolactone 21618-92-8 / 1108192-01-3 / 191666-22-5 metabolite	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB001833 Score: 0.792	5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone metabolite	C₁₁H₁₂O₅ Mono mass: 224.068473486
PHUB001063 Score: 0.788	5-(3'-hydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₃ Mono mass: 194.094294311
PHUB002778 Score: 0.771	5-(3'- Hydroxy-4'-methoxyphenyl)-γ-valerolactone metabolite	C₁₂H₁₄O₄ Mono mass: 222.089208931
PHUB001249 Score: 0.767	5-(3'-Hydroxyphenyl)-gamma-valerolactone metabolite	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB001994 Score: 0.761	5-(3',5'-dihydroxyphenyl)valeric acid 74356-41-5 metabolite	C₁₁H₁₄O₄ Mono mass: 210.089208931
PHUB002145 Score: 0.757	5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxy metabolite	C₁₂H₁₄O₄ Mono mass: 222.089208931
PHUB002776 Score: 0.757	5-(4'-Hydroxy-3'-methoxyphenyl)-γ-valerolactone metabolite	C₁₂H₁₄O₄ Mono mass: 222.089208931
PHUB001380 Score: 0.753	5-(3,5-dihydroxyphenyl)pentanoic acid 74356-41-5 metabolite	C₁₂H₁₆O₄ Mono mass: 224.104858995
PHUB002921 Score: 0.753	5-(2-Carboxynonadecyl)-resorcinol metabolite	C₂₅H₄₂O₄ Mono mass: 406.308309832
PHUB002235 Score: 0.745	5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone metabolite	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB001835 Score: 0.741	4'-Hydroxyphenylvaleric acid metabolite	C₁₁H₁₄O₃ Mono mass: 194.094294311
PHUB002782 Score: 0.733	4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001834 Score: 0.728	5-(4’-hydroxyphenyl)-gamma-valerolactone metabolite	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB001991 Score: 0.72	4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001982 Score: 0.711	2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid 23028-17-3 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB002763 Score: 0.711	3,4-dihydroxyphenyllactic acid metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB001989 Score: 0.702	4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585