Chemical Structure Search

Search by chemical structure

Mrv2104 06072104233D

43 47  0  0  0  0            999 V2000
   -2.6864    4.6891    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    5.4245    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    2.6979   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    3.8869    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    2.1515    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.7700   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -2.7350    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -3.1465    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    3.2979   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    3.4821    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.6507    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    4.8013   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    3.4300   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.9968    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.1846    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.2924   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -2.4806    1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3524   -2.7795    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7055   -1.5086    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9157   -3.1362   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3234   -1.3996   -0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9915   -1.8774   -1.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8698   -1.7527   -1.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6081   -1.2793   -1.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3646    2.6482    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -1.3544    0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2038   -0.9582   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2496   -1.4835    3.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -2.8195    2.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    4.4252    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    5.5391   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    2.7927   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203   -1.8900    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -3.9915   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -0.1639   -1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -0.9550   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -3.0751   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -2.1993   -2.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    3.3814    0.1822 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7821   -0.0785    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.4302   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.8955    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -1.4060    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
 17  7  1  1  0  0  0
  7 28  1  0  0  0  0
 18  8  1  1  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 25  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 20 22  1  0  0  0  0
 20 34  1  6  0  0  0
 21 23  1  0  0  0  0
 21 35  1  1  0  0  0
 22 24  1  0  0  0  0
 22 36  1  1  0  0  0
 23 26  1  0  0  0  0
 23 37  1  1  0  0  0
 24 27  1  0  0  0  0
 24 38  1  1  0  0  0
 25 39  2  0  0  0  0
 26 40  1  1  0  0  0
 26 42  1  0  0  0  0
 27 41  1  6  0  0  0
 27 43  1  0  0  0  0
M  CHG  1  39   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 100 results

PHUB000498 Score: 1.0	Cyanidin 3,5-O-diglucoside 20905-74-2 precursor	C₂₇H₃₁O₁₆ Mono mass: 611.160661338
PHUB000501 Score: 0.981	Cyanidin 3-O-diglucoside-5-O-glucoside precursor	C₃₃H₄₁O₂₁ Mono mass: 773.21348476
PHUB000502 Score: 0.971	Cyanidin 3-O-galactoside precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB000503 Score: 0.971	Cyanidin 3-O-glucoside 7084-24-4 precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB002650 Score: 0.971	Cyanidin-3-glucoside 7084-24-4 precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB000504 Score: 0.961	Cyanidin 3-O-rutinoside precursor	C₂₇H₃₁O₁₅ Mono mass: 595.165746718
PHUB000500 Score: 0.952	Cyanidin 3-O-diglucoside precursor	C₂₇H₃₁O₁₆ Mono mass: 611.160661338
PHUB000499 Score: 0.946	Cyanidin 3-O-arabinoside precursor	C₂₀H₁₉O₁₀ Mono mass: 419.097273232
PHUB000506 Score: 0.941	Pelargonidin 3-O-glucoside 18466-51-8 precursor	C₂₁H₂₁O₁₀ Mono mass: 433.112923296
PHUB000708 Score: 0.865	Quercetin 3-O-galactoside 7-O-rhamnoside precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000493 Score: 0.861	Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside precursor	C₄₂H₄₇O₂₃ Mono mass: 919.250264194
PHUB000491 Score: 0.854	Cyanidin 3-(feruloyl)-glucoside-5-glucoside precursor	C₃₇H₃₉O₁₉ Mono mass: 787.208005456
PHUB000665 Score: 0.854	Isorhamnetin 3-O-glucoside 7-O-rhamnoside precursor	C₂₈H₃₂O₁₆ Mono mass: 624.16903495
PHUB000484 Score: 0.851	Cyanidin 3-(caffeoyl)(p-coumaroyl)-diglucoside-5-glucoside precursor	C₅₁H₅₃O₂₆ Mono mass: 1081.281958247
PHUB000485 Score: 0.851	Cyanidin 3-(caffeoyl)-diglucoside-5-glucoside precursor	C₄₂H₄₇O₂₄ Mono mass: 935.245178814
PHUB000496 Score: 0.851	Cyanidin 3-(sinapoyl)-glucoside-5-glucoside precursor	C₃₈H₄₁O₂₀ Mono mass: 817.21857014
PHUB000719 Score: 0.844	Quercetin 7,4'-O-diglucoside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506
PHUB000490 Score: 0.844	Cyanidin 3-(feruloyl)-diglucoside-5-glucoside precursor	C₄₃H₄₉O₂₄ Mono mass: 949.260828878
PHUB000495 Score: 0.84	Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside precursor	C₄₄H₅₁O₂₅ Mono mass: 979.271393562
PHUB000660 Score: 0.84	Quercetin 3-O-galactoside precursor metabolite	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000661 Score: 0.84	Isoquercitrin 482-35-9 precursor	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000673 Score: 0.84	Kaempferol 3,7,4'-O-triglucoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308
PHUB000674 Score: 0.84	Kaempferol 3,7-O-diglucoside precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000680 Score: 0.84	Kaempferol 3-O-galactoside 7-O-rhamnoside precursor	C₂₇H₃₀O₁₅ Mono mass: 594.158470266
PHUB000696 Score: 0.84	Myricetin 3-O-galactoside precursor	C₂₁H₂₀O₁₃ Mono mass: 480.090390704
PHUB000699 Score: 0.84	Myricitrin precursor	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000720 Score: 0.84	Quercitrin precursor	C₂₁H₂₀O₁₁ Mono mass: 448.100561464
PHUB000492 Score: 0.833	Cyanidin 3-(feruloyl)-triglucosides-5-glucoside precursor	C₄₉H₅₉O₂₉ Mono mass: 1111.3136523
PHUB000698 Score: 0.833	Myricetin 3-O-rutinoside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506
PHUB000709 Score: 0.833	Quercetin 3-O-glucosyl-rhamnosyl-galactoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308
PHUB000710 Score: 0.833	Quercetin 3-O-glucosyl-rhamnosyl-glucoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308