MiMeDB: Showing metabocard for Castavinol C1 (MMDBc0033602)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:55:22 UTC

Update Date

2022-08-31 22:36:58 UTC

Metabolite ID

MMDBc0033602

Metabolite Identification

Common Name

Castavinol C1

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02271200292D          

 40 44  0  0  0  0            999 V2000
   -3.2705    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    3.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1271    3.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8416    2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2582    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    3.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    5.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    5.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    5.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    7.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    5.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8469    1.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6334    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8365    2.9097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531    2.3263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5438    2.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    3.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    3.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.3055    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
  9 13  1  1  0  0  0
 13 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  6  0  0  0
 20 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 35  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  6  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv0541 02271200292D          

 40 44  0  0  0  0            999 V2000
   -3.2705    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    3.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1271    3.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8416    2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2582    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    3.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    5.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    5.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    5.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    7.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    5.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8469    1.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6334    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8365    2.9097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531    2.3263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5438    2.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    3.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    3.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.3055    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
  9 13  1  1  0  0  0
 13 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  6  0  0  0
 20 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 35  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  6  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033602

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@]12OC(C)([C@H]([C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1=C(O2)C=C(O)C=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-11(29)26(2)19-14-6-5-13(30)9-15(14)39-27(40-26,12-7-16(35-3)20(31)17(8-12)36-4)24(19)38-25-23(34)22(33)21(32)18(10-28)37-25/h5-9,18-19,21-25,28,30-34H,10H2,1-4H3/t18-,19-,21+,22-,23-,24+,25-,26?,27-/m0/s1

> <INCHI_KEY>
TZTLDJQDIIZKBG-GXUNQXERSA-N

> <FORMULA>
C27H32O13

> <MOLECULAR_WEIGHT>
564.5352

> <EXACT_MASS>
564.18429111

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.251155462747654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,9S,12R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethan-1-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.710260953666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62677865623152

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.016537956850117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703821486

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
133.73059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,9S,12R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.105   8.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.439   7.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.439   5.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.105   5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771   5.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771   7.370   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.772   8.140   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.438   8.140   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.104   7.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104   5.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.438   5.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.349   3.971   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.616   6.971   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.438   2.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.579   2.637   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.039   2.637   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.184   1.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.015   8.459   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.319  10.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.015   9.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.319   7.689   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.652   8.459   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.652   9.999   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.319  12.309   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.319  13.849   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.986  10.769   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.741   7.370   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.281   7.370   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.871   2.855   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.359   2.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.448   3.545   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.049   5.033   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.561   5.431   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.472   4.342   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.015   4.741   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.163   6.919   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.138   6.122   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.935   3.147   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.757   0.969   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.245   0.570   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    1    8                                                  
CONECT    7    2                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13   18                                             
CONECT   10    9   11   35                                                  
CONECT   11    5   10   12                                                  
CONECT   12   11   13   14   15                                             
CONECT   13    9   12                                                       
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   20   21                                                  
CONECT   19   20   23   24                                                  
CONECT   20   18   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   26                                                  
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   30   34                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   10   34                                                       
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₂O₁₃

Average Mass

564.5352

Monoisotopic Mass

564.18429111

IUPAC Name

1-[(1S,9S,12R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@]12OC(C)([C@H]([C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1=C(O2)C=C(O)C=C1)C(C)=O

InChI Identifier

InChI=1S/C27H32O13/c1-11(29)26(2)19-14-6-5-13(30)9-15(14)39-27(40-26,12-7-16(35-3)20(31)17(8-12)36-4)24(19)38-25-23(34)22(33)21(32)18(10-28)37-25/h5-9,18-19,21-25,28,30-34H,10H2,1-4H3/t18-,19-,21+,22-,23-,24+,25-,26?,27-/m0/s1

InChI Key

TZTLDJQDIIZKBG-GXUNQXERSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.71	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.73 m³·mol⁻¹	ChemAxon
Polarizability	55.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-1203890000-4de464d24f02558ff7a4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0209710000-21de303e02cb9123a4fa	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-3907200000-4bc3f4615bcbb496a15f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-1301490000-7037995a2257ee6b1b8e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1509650000-b023082755030ed74c6f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-100c-7329300000-43c872352ce073c69fd7	2016-09-12	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Castavinol C1 (MMDBc0033602)

MOL for #<Metabolite:0x00007fecb02e9bc8>

3D MOL for #<Metabolite:0x00007fecb02e9bc8>

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PDB for #<Metabolite:0x00007fecb02e9bc8>

3D PDB for #<Metabolite:0x00007fecb02e9bc8>

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Structure for #<Metabolite:0x00007fecb02e9bc8>

3D Structure for #<Metabolite:0x00007fecb02e9bc8>