Chemical Structure Search

Search by chemical structure

Zingiberene
  Mrv2104 06072104192D          
  Marvin  08051014172D          
 16 16  0  0  1  0            999 V2000
   17.4116  -13.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4116  -13.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1260  -14.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450  -13.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450  -13.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1260  -12.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6971  -14.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5598  -12.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2737  -13.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605  -11.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9886  -12.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7025  -13.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4174  -12.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4182  -11.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1314  -13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368  -12.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  1  0  0  0  0
  8 10  1  1  0  0  0
  3  4  2  0  0  0  0
  9 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  2  0  0  0  0
  5 16  1  1  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

PHUB000154 Score: 1.0	Zingiberene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000077 Score: 0.93	Phellandrene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000122 Score: 0.813	Germacrene B precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000147 Score: 0.809	Sesquiphellandrene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000351 Score: 0.8	Carotene-gamma 472-93-5 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000467 Score: 0.778	Carotene-delta precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000151 Score: 0.76	Trans-Muurola-4(14),5-diene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000350 Score: 0.76	Carotene-beta 7235-40-7 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000078 Score: 0.745	Phellandrene-beta precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000349 Score: 0.741	Carotene-alpha 432-70-2 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000088 Score: 0.723	Terpinene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000051 Score: 0.702	Limonene precursor metabolite	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000103 Score: 0.702	Bisabolen-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773