Chemical Structure Search

Search by chemical structure

Betanidin
  Mrv2104 06072104222D

28 30  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6710   -5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3653    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 12  1  6  0  0  0
 12 14  2  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
M  CHG  2  15   1  27  -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 — 28 of approximately 28 results

PHUB000407 Score: 1.0	Betanidin 2181-76-2 precursor metabolite	C₁₈H₁₆N₂O₈ Mono mass: 388.090665483
PHUB000408 Score: 1.0	Isobetanidin precursor metabolite	C₁₈H₁₇N₂O₈ Mono mass: 389.097941936
PHUB000405 Score: 0.858	Betanin 7659-95-2 precursor metabolite	C₂₄H₂₆N₂O₁₃ Mono mass: 550.143488905
PHUB000406 Score: 0.858	Isobetanin 15121-53-6 precursor metabolite	C₂₄H₂₆N₂O₁₃ Mono mass: 550.143488905
PHUB000429 Score: 0.852	Gomphrenin I 17008-59-2 precursor	C₂₄H₂₆N₂O₁₃ Mono mass: 550.143488905
PHUB000430 Score: 0.852	Isogomphrenin I precursor	C₂₄H₂₆N₂O₁₃ Mono mass: 550.143488905
PHUB000423 Score: 0.827	Hylocerenin 403517-96-4 precursor	C₃₀H₃₄N₂O₁₇ Mono mass: 694.185747643
PHUB000424 Score: 0.827	Isohylocerenin 403517-97-5 precursor	C₃₀H₃₄N₂O₁₇ Mono mass: 694.185747643
PHUB000425 Score: 0.819	Phyllocactin 15167-85-8 precursor	C₂₈H₃₀N₂O₁₆ Mono mass: 650.159532894
PHUB000426 Score: 0.819	Isophyllocactin precursor	C₂₈H₃₀N₂O₁₆ Mono mass: 650.159532894
PHUB000427 Score: 0.814	Lampranthin II 32074-65-0 precursor	C₃₄H₃₄N₂O₁₆ Mono mass: 726.190833023
PHUB000428 Score: 0.814	Isolampranthin II 33594-55-7 precursor	C₃₄H₃₄N₂O₁₆ Mono mass: 726.190833023
PHUB001477 Score: 0.814	Gomphrenin II 143022-02-0 precursor	C₃₃H₃₂N₂O₁₅ Mono mass: 696.180268338
PHUB001478 Score: 0.814	Isogomphrenin II 143062-65-1 precursor	C₃₃H₃₂N₂O₁₅ Mono mass: 696.180268338
PHUB000416 Score: 0.807	15-decarboxy-betanin precursor metabolite	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118
PHUB001476 Score: 0.806	Gomphrenin III precursor	C₃₄H₃₄N₂O₁₆ Mono mass: 726.190833023
PHUB001479 Score: 0.806	Isogomphrenin III precursor	C₃₄H₃₄N₂O₁₆ Mono mass: 726.190833023
PHUB001472 Score: 0.802	Dopa-betaxanthin 71199-31-0 precursor	C₁₈H₁₈N₂O₈ Mono mass: 390.106315548
PHUB000422 Score: 0.801	Prebetanin precursor	C₂₄H₂₇N₂O₁₆S Mono mass: 631.107580392
PHUB000410 Score: 0.797	2-decarboxy-betanin precursor metabolite	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118
PHUB000411 Score: 0.797	2-decarboxy-isobetanin precursor	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118
PHUB000413 Score: 0.79	17-decarboxy-betanin precursor metabolite	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118
PHUB000414 Score: 0.79	17-decarboxy-isobetanin precursor metabolite	C₂₃H₂₇N₂O₁₁ Mono mass: 507.160936118
PHUB000441 Score: 0.727	Dopamine-betaxanthin 5375-64-4 precursor	C₁₇H₁₈N₂O₆ Mono mass: 346.116486308
PHUB000448 Score: 0.727	Phenylalanine-betaxanthin precursor	C₁₈H₁₈N₂O₆ Mono mass: 358.116486308
PHUB000417 Score: 0.725	2,17-didecarboxy-betanin precursor metabolite	C₂₂H₂₇N₂O₉ Mono mass: 463.171106878
PHUB000418 Score: 0.725	2,17-didecarboxy-isobetanin precursor	C₂₂H₂₇N₂O₉ Mono mass: 463.171106878
PHUB000431 Score: 0.723	3-Methoxy-tyramine-betaxanthin precursor	C₁₈H₂₀N₂O₆ Mono mass: 360.132136372
PHUB000454 Score: 0.704	Tryptophan-betaxanthin precursor	C₂₀H₁₉N₃O₆ Mono mass: 397.127385344