MiMeDB: Showing metabocard for CL(19:iso/17:0cycw7c/19:0/19:0) (MMDBc0032829)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:32:56 UTC

Update Date

2022-08-31 18:51:50 UTC

Metabolite ID

MMDBc0032829

Metabolite Identification

Common Name

CL(19:iso/17:0cycw7c/19:0/19:0)

Description

CL(19:iso/17:0cycw7c/19:0/19:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(19:iso/17:0cycw7c/19:0/19:0) contains one chain of 17-methylocatdecanoic acid at the C1 position, one chain of (heptadec-9-10-cyclo-anoyl) at the C2 position, two chains of nonadecanoic acid at the C3 and C4 positions. While the theoretical charge of cardiolipins is -2, under normal physiological conditions (pH near 7), the molecule may carry only one negative charge. In prokaryotes such as E. coli, the enzyme known as diphosphatidylglycerol synthase catalyses the transfer of the phosphatidyl moiety of one phosphatidylglycerol to the free 3'-hydroxyl group of another, with the elimination of one molecule of glycerol. In E. coli, which acylates its glycerophospholipids with acyl chains ranging in length from 12 to 19 carbons and possibly containing an unsaturation, or a cyclopropane group more than 100 possible CL molecular species are theoretically possible. E. coli membranes consist of ~5% cardiolipin (CL), 20-25% phosphatidylglycerol (PG), and 70-80% phosphatidylethanolamine (PE) as well as smaller amounts of phosphatidylserine (PS). CL is distributed between the two leaflets of the bilayers and is located preferentially at the poles and septa in E. coli and other rod-shaped bacteria. It is known that the polar positioning of the proline transporter ProP and the mechanosensitive ion channel MscS in E. coli is dependent on CL. It is believed that cell shape may influence the localization of CL and the localization of certain membrane proteins.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572009081522282D          

102102  0  0  1  0            999 V2000
   40.8288  -17.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2628  -16.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END


  Mrv1572009081522282D          

102102  0  0  1  0            999 V2000
   40.8288  -17.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2628  -16.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.3277  -16.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   44.1273  -17.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   45.7331  -18.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5577  -18.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   46.5143  -20.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0032829

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C83H160O17P2/c1-6-9-12-15-17-19-21-23-25-27-31-35-39-43-49-56-63-80(85)93-70-78(99-82(87)65-58-51-45-41-37-32-28-26-24-22-20-18-16-13-10-7-2)72-97-101(89,90)95-68-77(84)69-96-102(91,92)98-73-79(100-83(88)66-59-52-46-48-55-62-76-67-75(76)61-54-14-11-8-3)71-94-81(86)64-57-50-44-40-36-33-29-30-34-38-42-47-53-60-74(4)5/h74-79,84H,6-73H2,1-5H3,(H,89,90)(H,91,92)/t75?,76?,77?,78-,79-/m1/s1

> <INCHI_KEY>
BHYGZIDHMSBILT-NEEUMJJTSA-N

> <FORMULA>
C83H160O17P2

> <MOLECULAR_WEIGHT>
1492.124

> <EXACT_MASS>
1491.113077688

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
262

> <JCHEM_AVERAGE_POLARIZABILITY>
185.27636176584735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(nonadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
27.22242910266667

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993

> <JCHEM_REFRACTIVITY>
414.15229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
85

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(nonadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-15         0                                  
HETATM    1  O   UNK     0      76.214 -32.072   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      77.024 -30.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      78.563 -30.809   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      79.292 -32.165   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      80.832 -32.212   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      80.878 -30.673   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      80.785 -33.751   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      82.371 -32.259   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      83.100 -33.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      84.639 -33.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      85.369 -35.018   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      86.908 -35.065   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      87.637 -36.422   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      86.827 -37.731   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      89.176 -36.468   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      89.905 -37.825   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      91.445 -37.872   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      92.174 -39.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      93.713 -39.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      94.442 -40.631   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      95.982 -40.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      96.711 -42.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      98.250 -42.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      98.979 -43.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     100.518 -43.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     101.247 -44.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     102.787 -44.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     103.516 -46.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     105.055 -46.291   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     105.784 -47.647   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     107.324 -47.694   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     104.974 -48.957   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      85.450 -32.352   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      86.989 -32.399   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      87.718 -33.755   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      87.799 -31.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      89.338 -31.136   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      90.148 -29.826   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      91.688 -29.873   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      92.498 -28.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      94.037 -28.610   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      94.847 -27.301   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      96.387 -27.347   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      97.743 -26.618   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      97.696 -28.158   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      98.425 -29.514   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      97.615 -30.824   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      98.344 -32.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      97.534 -33.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      98.263 -34.846   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      97.453 -36.156   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      76.295 -29.405   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      74.756 -29.359   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      74.026 -28.002   0.000  0.00  0.00           P+0
HETATM   55  O   UNK     0      75.383 -27.273   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      72.670 -28.731   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      73.297 -26.646   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      71.758 -26.599   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      71.029 -25.243   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      69.490 -25.196   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      68.760 -23.839   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      67.221 -23.793   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      66.411 -25.102   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      66.492 -22.436   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      64.953 -22.389   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      64.224 -21.033   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      62.684 -20.986   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      61.955 -19.630   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      60.416 -19.583   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      59.687 -18.226   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      58.147 -18.180   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      57.418 -16.823   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      55.879 -16.776   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      55.150 -15.420   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      53.611 -15.373   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      52.881 -14.017   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      51.342 -13.970   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      50.613 -12.614   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      49.074 -12.567   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      48.345 -11.210   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      46.805 -11.164   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      71.839 -23.933   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      73.378 -23.980   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      74.107 -25.336   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      74.188 -22.670   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      75.728 -22.717   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      76.538 -21.407   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      78.077 -21.454   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      78.887 -20.144   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      80.427 -20.191   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      81.237 -18.881   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      82.776 -18.928   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      83.586 -17.618   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      85.125 -17.665   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      85.936 -16.355   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      87.475 -16.402   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      88.285 -15.093   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      89.824 -15.139   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      90.634 -13.830   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      92.174 -13.876   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      92.984 -12.567   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      94.523 -12.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   10   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44   43   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52    2   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   82                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80                                                            
CONECT   82   59   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  204    0
END

Synonyms

Not Available

Molecular Formula

C₈₃H₁₆₀O₁₇P₂

Average Mass

1492.124

Monoisotopic Mass

1491.113077688

IUPAC Name

[3-({[(2R)-2,3-bis(nonadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2,3-bis(nonadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C83H160O17P2/c1-6-9-12-15-17-19-21-23-25-27-31-35-39-43-49-56-63-80(85)93-70-78(99-82(87)65-58-51-45-41-37-32-28-26-24-22-20-18-16-13-10-7-2)72-97-101(89,90)95-68-77(84)69-96-102(91,92)98-73-79(100-83(88)66-59-52-46-48-55-62-76-67-75(76)61-54-14-11-8-3)71-94-81(86)64-57-50-44-40-36-33-29-30-34-38-42-47-53-60-74(4)5/h74-79,84H,6-73H2,1-5H3,(H,89,90)(H,91,92)/t75?,76?,77?,78-,79-/m1/s1

InChI Key

BHYGZIDHMSBILT-NEEUMJJTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphoglycerols

Direct Parent

Cardiolipins

Alternative Parents

Substituents

Cardiolipin
Tetracarboxylic acid or derivatives
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.8e-05 g/L	ALOGPS
logP	8.95	ALOGPS
logP	27.22	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	85	ChemAxon
Refractivity	414.15 m³·mol⁻¹	ChemAxon
Polarizability	185.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ec-0490401111-c10dbd1b23827c24bd19	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0233-0191101120-e45e3d032da2911bb631	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbi-1094114301-a1d63feceada856c0ad8	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0090100000-9676bdbd8388701c22e6	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-2090100110-31fe1fcd30c9e19b127d	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005a-8090001200-b77e49b12c231778137f	2015-09-16	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	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

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for CL(19:iso/17:0cycw7c/19:0/19:0) (MMDBc0032829)

MOL for #<Metabolite:0x00007f46e8c8c4c8>

3D MOL for #<Metabolite:0x00007f46e8c8c4c8>

3D SDF for #<Metabolite:0x00007f46e8c8c4c8>

3D-SDF for #<Metabolite:0x00007f46e8c8c4c8>

PDB for #<Metabolite:0x00007f46e8c8c4c8>

3D PDB for #<Metabolite:0x00007f46e8c8c4c8>

SMILES for #<Metabolite:0x00007f46e8c8c4c8>

INCHI for #<Metabolite:0x00007f46e8c8c4c8>

Structure for #<Metabolite:0x00007f46e8c8c4c8>

3D Structure for #<Metabolite:0x00007f46e8c8c4c8>