Chemical Structure Search

Search by chemical structure

24-Methylenecholestanol ferulate
  Mrv2104 06072104232D

42 46  0  0  1  0            999 V2000
   -3.7452   -5.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -4.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -4.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -4.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -2.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 15  1  0  0  0  0
 38 39  1  0  0  0  0
 12 39  1  0  0  0  0
  6 40  2  0  0  0  0
  1 40  1  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
 38 37  1  0  0  0  0
 12 11  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  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 — 19 of approximately 19 results

PHUB000521 Score: 1.0	24-Methylenecholestanol ferulate precursor	C₃₈H₅₆O₄ Mono mass: 576.417860283
PHUB000519 Score: 0.943	24-Methylcholestanol ferulate precursor	C₃₈H₅₈O₄ Mono mass: 578.433510348
PHUB000640 Score: 0.943	Sitostanyl ferulate precursor	C₃₉H₆₀O₄ Mono mass: 592.449160412
PHUB000642 Score: 0.943	Stigmastanol ferulate precursor	C₃₉H₆₀O₄ Mono mass: 592.449160412
PHUB000522 Score: 0.897	24-Methyllathosterol ferulate precursor	C₃₈H₅₆O₄ Mono mass: 576.417860283
PHUB000635 Score: 0.897	Schottenol ferulate precursor	C₃₉H₅₈O₄ Mono mass: 590.433510348
PHUB000520 Score: 0.84	24-Methylcholesterol ferulate precursor	C₃₈H₅₆O₄ Mono mass: 576.417860283
PHUB000581 Score: 0.84	Campesteryl ferulate precursor	C₃₈H₅₆O₄ Mono mass: 576.417860283
PHUB000641 Score: 0.84	Sitosterol ferulate precursor	C₃₉H₅₈O₄ Mono mass: 590.433510348
PHUB000541 Score: 0.769	4-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000529 Score: 0.755	3,5-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB000531 Score: 0.755	3-Feruloylquinic acid 87099-72-7 precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000550 Score: 0.755	5-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000546 Score: 0.748	4-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB000157 Score: 0.748	Alphitolic acid (3-O-p-coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000158 Score: 0.748	Alphitolic acid (3-O-trans-p-coumaroyl-) precursor	C₃₉H₅₄O₆ Mono mass: 618.392039459
PHUB000526 Score: 0.745	3,4-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB000535 Score: 0.735	3-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB000562 Score: 0.735	5-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB002424 Score: 0.725	Feruloylquinic acid precursor	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000537 Score: 0.714	4-O-Caffeoylquinic acid 905-99-7 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000620 Score: 0.707	Isochlorogenic acid b precursor	C₂₆H₂₆O₁₁ Mono mass: 514.147511657
PHUB000528 Score: 0.702	3,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000530 Score: 0.702	3-O-Caffeoylquinic acid 327-97-9 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000585 Score: 0.702	5-O-Caffeoylquinic acid 906-33-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000625 Score: 0.702	Neochlorogenic acid precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216