Chemical Structure Search

Search by chemical structure

Mrv2104 03132311152D

24 25  0  0  0  0            999 V2000
   18.7714  -20.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429  -20.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427  -19.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7715  -19.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427  -18.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7716  -18.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0570  -20.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0571  -19.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0573  -17.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9147  -17.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146  -17.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2003  -16.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2005  -18.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2005  -19.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0573  -17.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4858  -17.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6292  -16.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6291  -18.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2004  -15.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9149  -19.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4859  -19.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429  -16.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4861  -17.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7714  -16.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  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 — 30 of approximately 32 results

PHUB000997 Score: 1.0	Perillic acid glucuronide metabolite	C₁₆H₂₂O₈ Mono mass: 342.131467668
PHUB002705 Score: 0.961	Perillic acid-8,9-diol glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB002631 Score: 0.894	Perillyl-beta-D-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000971 Score: 0.865	Carveol glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000994 Score: 0.842	Limonene-10-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB003062 Score: 0.809	9-Hydroxyperillic acid-8-glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000189 Score: 0.792	Theasaponin precursor	C₅₉H₉₂O₂₇ Mono mass: 1232.582597702
PHUB000938 Score: 0.789	Farnesol glucuronide metabolite	C₂₁H₃₄O₇ Mono mass: 398.230453435
PHUB000949 Score: 0.769	Glycyrrhetinic acid 30-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002611 Score: 0.766	8-hydroxyperillic acid-9-glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB002621 Score: 0.75	9-hydroxylimonene-8-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB000992 Score: 0.745	Limonene-8,9-diol glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002622 Score: 0.745	8-hydroxylimonene-9-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB001002 Score: 0.744	Dihydroperillic acid glucuronide (trans-) metabolite	C₁₆H₂₄O₈ Mono mass: 344.147117733
PHUB000182 Score: 0.735	Oleanolic acid 3-O-glucuronide precursor	C₃₆H₅₆O₉ Mono mass: 632.392433383
PHUB000188 Score: 0.73	Spinasaponin A precursor	C₄₂H₆₆O₁₄ Mono mass: 794.445256805
PHUB002321 Score: 0.729	Lactuside A precursor	C₂₁H₃₀O₉ Mono mass: 426.188982546
PHUB002092 Score: 0.727	Steviol glucuronide metabolite	C₂₆H₃₈O₉ Mono mass: 494.251582804
PHUB000185 Score: 0.724	Soyasapogenol B precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000186 Score: 0.724	Soyasaponin A1 precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000187 Score: 0.724	Soyasaponin I precursor	C₄₈H₇₈O₁₈ Mono mass: 942.518815672
PHUB000161 Score: 0.713	Azukisaponin III precursor	C₄₂H₆₆O₁₅ Mono mass: 810.440171425
PHUB002528 Score: 0.711	Matesaponin 2 164178-27-2 precursor	C₅₃H₈₆O₂₁ Mono mass: 1058.566159789
PHUB002529 Score: 0.711	Matesaponin 3 164178-28-3 precursor	C₅₃H₈₆O₂₂ Mono mass: 1074.561074409
PHUB002530 Score: 0.711	Matesaponin 4 164178-29-4 precursor	C₅₉H₉₆O₂₆ Mono mass: 1220.618983211
PHUB002860 Score: 0.709	8-Deoxylactucin glucuronide metabolite	C₂₁H₂₄O₁₀ Mono mass: 436.136946973
PHUB000948 Score: 0.706	Glycyrrhetinic acid 3-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002093 Score: 0.706	3 β-monoglucuronyl-18-β-glycyrrhetinic acid 34096-83-8 metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB000184 Score: 0.704	Phaseoloside D precursor	C₆₅H₁₀₄O₃₁ Mono mass: 1380.656156569
PHUB002045 Score: 0.701	Stevioside precursor	C₃₈H₆₀O₁₈ Mono mass: 804.377965092
PHUB002065 Score: 0.701	Dulcoside A precursor	C₃₈H₆₀O₁₇ Mono mass: 788.383050472
PHUB002066 Score: 0.701	Rebaudioside A precursor	C₄₄H₇₀O₂₃ Mono mass: 966.430788514