Chemical Structure Search

Search by chemical structure

Mrv2104 06072104312D

27 28  0  0  0  0            999 V2000
   -2.9913    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8478    0.5035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1334    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    0.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    2.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  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 — 13 of approximately 13 results

PHUB001697 Score: 1.0	7-Hydroxysecoisolariciresinol precursor	C₂₀H₂₆O₇ Mono mass: 378.167853177
PHUB001390 Score: 0.853	(+)-Lariciresinol precursor	C₂₀H₂₄O₆ Mono mass: 360.157288493
PHUB001389 Score: 0.839	(+)-Pinoresinol precursor	C₂₀H₂₂O₆ Mono mass: 358.141638428
PHUB001738 Score: 0.839	Todolactol A precursor	C₂₀H₂₄O₇ Mono mass: 376.152203113
PHUB001739 Score: 0.839	Trachelogenin precursor	C₂₀H₂₄O₇ Mono mass: 376.152203113
PHUB001385 Score: 0.828	Secoisolariciresinol precursor	C₂₀H₂₆O₆ Mono mass: 362.172938557
PHUB001729 Score: 0.798	Medioresinol precursor	C₂₁H₂₄O₇ Mono mass: 388.152203113
PHUB001737 Score: 0.798	Syringaresinol precursor	C₂₂H₂₆O₈ Mono mass: 418.162767797
PHUB001724 Score: 0.78	Episesamin precursor	C₂₀H₁₈O₆ Mono mass: 354.1103383
PHUB001732 Score: 0.78	Sesamin precursor	C₂₀H₁₈O₆ Mono mass: 354.1103383
PHUB002275 Score: 0.775	octahydrocurcumin metabolite	C₂₁H₂₈O₆ Mono mass: 376.188588622
PHUB001719 Score: 0.766	Anhydro-secoisolariciresinol precursor	C₂₀H₂₄O₅ Mono mass: 344.162373873
PHUB001731 Score: 0.752	Secoisolariciresinol-sesquilignan precursor	C₃₀H₃₈O₁₀ Mono mass: 558.246497424
PHUB001696 Score: 0.744	7-Hydroxymatairesinol precursor	C₂₀H₂₂O₇ Mono mass: 374.136553048
PHUB001332 Score: 0.714	3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486