Chemical Structure Search

Search by chemical structure

Cyanidin 3-diglucoside-5-glucoside
  Mrv2104 06072104232D

54 59  0  0  1  0            999 V2000
   14.1082   -6.7468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1082   -7.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3937   -6.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -7.9843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6793   -6.7468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6793   -7.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8227   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -8.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -4.5989    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.2654   -5.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -4.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6944   -5.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4089   -4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4089   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234   -3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -7.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -4.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805   -6.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648   -8.8093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6793   -9.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793  -10.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9648  -10.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2503   -9.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2503  -10.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5359   -8.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359  -10.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647  -11.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -10.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1082  -10.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8227   -6.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5372   -6.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1233   -5.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -7.5616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9764   -8.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6909   -7.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -8.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4053   -7.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4053   -8.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2619   -8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -9.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -7.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -7.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  6  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 11 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 17 20  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 19 29  1  0  0  0  0
  5 29  1  1  0  0  0
 30  9  1  1  0  0  0
 32 31  1  0  0  0  0
 30 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 34 36  1  6  0  0  0
 35 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
  1 41  1  1  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
 53 54  1  0  0  0  0
 48 27  1  1  0  0  0
 44 53  1  1  0  0  0
 47 51  1  1  0  0  0
 49 52  1  6  0  0  0
 45 50  1  6  0  0  0
M  CHG  1  16   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

PHUB000501 Score: 1.0	Cyanidin 3-O-diglucoside-5-O-glucoside precursor	C₃₃H₄₁O₂₁ Mono mass: 773.21348476
PHUB000498 Score: 0.981	Cyanidin 3,5-O-diglucoside 20905-74-2 precursor	C₂₇H₃₁O₁₆ Mono mass: 611.160661338
PHUB000500 Score: 0.971	Cyanidin 3-O-diglucoside precursor	C₂₇H₃₁O₁₆ Mono mass: 611.160661338
PHUB000504 Score: 0.962	Cyanidin 3-O-rutinoside precursor	C₂₇H₃₁O₁₅ Mono mass: 595.165746718
PHUB000502 Score: 0.952	Cyanidin 3-O-galactoside precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB000503 Score: 0.952	Cyanidin 3-O-glucoside 7084-24-4 precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB002650 Score: 0.952	Cyanidin-3-glucoside 7084-24-4 precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB000499 Score: 0.928	Cyanidin 3-O-arabinoside precursor	C₂₀H₁₉O₁₀ Mono mass: 419.097273232
PHUB000506 Score: 0.923	Pelargonidin 3-O-glucoside 18466-51-8 precursor	C₂₁H₂₁O₁₀ Mono mass: 433.112923296
PHUB000493 Score: 0.878	Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside precursor	C₄₂H₄₇O₂₃ Mono mass: 919.250264194
PHUB000484 Score: 0.867	Cyanidin 3-(caffeoyl)(p-coumaroyl)-diglucoside-5-glucoside precursor	C₅₁H₅₃O₂₆ Mono mass: 1081.281958247
PHUB000485 Score: 0.867	Cyanidin 3-(caffeoyl)-diglucoside-5-glucoside precursor	C₄₂H₄₇O₂₄ Mono mass: 935.245178814
PHUB000490 Score: 0.86	Cyanidin 3-(feruloyl)-diglucoside-5-glucoside precursor	C₄₃H₄₉O₂₄ Mono mass: 949.260828878
PHUB000495 Score: 0.857	Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside precursor	C₄₄H₅₁O₂₅ Mono mass: 979.271393562
PHUB000708 Score: 0.851	Quercetin 3-O-galactoside 7-O-rhamnoside precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000492 Score: 0.85	Cyanidin 3-(feruloyl)-triglucosides-5-glucoside precursor	C₄₉H₅₉O₂₉ Mono mass: 1111.3136523
PHUB000491 Score: 0.848	Cyanidin 3-(feruloyl)-glucoside-5-glucoside precursor	C₃₇H₃₉O₁₉ Mono mass: 787.208005456
PHUB000486 Score: 0.846	Cyanidin 3-(feruloyl)(feruloyl)-diglucoside-5-glucoside precursor	C₅₃H₅₇O₂₇ Mono mass: 1125.308172996
PHUB000487 Score: 0.846	Cyanidin 3-(feruloyl)(feruloyl)-triglucoside-5-glucoside precursor	C₅₉H₆₇O₃₂ Mono mass: 1287.360996418
PHUB000497 Score: 0.846	Cyanidin 3-(sinapoyl)-triglucoside-5-glucoside precursor	C₅₀H₆₁O₃₀ Mono mass: 1141.324216984
PHUB000496 Score: 0.844	Cyanidin 3-(sinapoyl)-glucoside-5-glucoside precursor	C₃₈H₄₁O₂₀ Mono mass: 817.21857014
PHUB000488 Score: 0.843	Cyanidin 3-(feruloyl)(sinapoyl)-diglucoside-5-glucoside precursor	C₅₄H₅₉O₂₈ Mono mass: 1155.31873768
PHUB000489 Score: 0.843	Cyanidin 3-(feruloyl)(sinapoyl)-triglucoside-5-glucoside precursor	C₆₀H₆₉O₃₃ Mono mass: 1317.371561102
PHUB000494 Score: 0.843	Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside precursor	C₅₅H₆₁O₂₉ Mono mass: 1185.329302364
PHUB000676 Score: 0.842	Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside precursor	C₃₃H₄₀O₁₉ Mono mass: 740.216379068
PHUB000688 Score: 0.842	Kaempferol 3-O-sophoroside 7-O-glucoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308
PHUB000713 Score: 0.842	Quercetin 3-O-rhamnosyl-galactoside precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000715 Score: 0.842	Quercetin 3-O-sophoroside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506
PHUB000718 Score: 0.842	Quercetin 3-O-xylosyl-rutinoside precursor	C₃₂H₃₈O₂₀ Mono mass: 742.195643624
PHUB000665 Score: 0.84	Isorhamnetin 3-O-glucoside 7-O-rhamnoside precursor	C₂₈H₃₂O₁₆ Mono mass: 624.16903495
PHUB000698 Score: 0.834	Myricetin 3-O-rutinoside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506