Chemical Structure Search

Search by chemical structure

Capsidiol
  Mrv2104 06072104192D

17 18  0  0  1  0            999 V2000
   -0.2101   -0.1213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2101    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2101   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5043    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6391   -0.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9246   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  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

PHUB000110 Score: 1.0	Capsidiol precursor	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB000970 Score: 0.855	Carveol metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001026 Score: 0.803	Verbenol (trans-) metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB000108 Score: 0.783	Cadinol precursor	C₁₅H₂₆O Mono mass: 222.198365457
PHUB000166 Score: 0.783	Erythrodiol precursor	C₃₀H₅₀O₂ Mono mass: 442.38108085
PHUB000194 Score: 0.783	Uvaol precursor	C₃₀H₅₀O₂ Mono mass: 442.38108085
PHUB000162 Score: 0.77	Barringtogenol C precursor	C₃₀H₅₀O₅ Mono mass: 490.36582471
PHUB000144 Score: 0.76	Rishitin precursor	C₁₄H₂₂O₂ Mono mass: 222.161979948
PHUB002077 Score: 0.754	Amyrin-(beta) 559-70-6 precursor	C₃₀H₅₀O Mono mass: 426.38616623
PHUB000075 Score: 0.721	Perillyl alcohol metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001022 Score: 0.721	Perillyl aldehyde metabolite 1 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB002075 Score: 0.714	Akhdarenol precursor	C₂₀H₃₂O Mono mass: 288.24531565
PHUB001027 Score: 0.71	Myrtenol metabolite	C₁₀H₁₆O Mono mass: 152.120115135