Chemical Structure Search

Search by chemical structure

2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid
  Mrv2104 06072104193D

45 50  0  0  0  0            999 V2000
    0.0000    4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3357   -2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3357   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0910   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6694   -3.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0681   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -4.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4247   -0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2094   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2094   -2.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5431   -4.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0831   -4.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4968   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7268   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1868   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4168   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1868   -2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7268   -2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 10  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  2  0  0  0  0
  8  7  1  0  0  0  0
 14  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 18 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  6  0  0  0
  1 27  1  1  0  0  0
  8 28  1  6  0  0  0
 14 29  1  1  0  0  0
 15 30  1  1  0  0  0
 19 31  1  1  0  0  0
 20 32  1  1  0  0  0
 19 33  1  6  0  0  0
 16 34  1  6  0  0  0
 21 35  1  6  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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 — 5 of approximately 5 results

PHUB000155 Score: 1.0	2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid precursor	C₃₉H₅₄O₅ Mono mass: 602.397124839
PHUB000176 Score: 0.934	maslinic acid (3-O-p-Coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000177 Score: 0.934	maslinic acid (3-O-trans-p-Coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000192 Score: 0.891	Ursolic acid (cis-3-O-hydroxycinnamoyl-) precursor	C₃₉H₅₄O₅ Mono mass: 602.397124839
PHUB000193 Score: 0.891	Ursolic acid (trans-3-O-hydroxycinnamoyl-) precursor	C₃₉H₅₄O₅ Mono mass: 602.397124839
PHUB000157 Score: 0.796	Alphitolic acid (3-O-p-coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000158 Score: 0.796	Alphitolic acid (3-O-trans-p-coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459