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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:06:11 UTC

Update Date

2021-09-26 22:59:05 UTC

HMDB ID

HMDB0248672

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Astacin

Description

Astacin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a significant number of articles have been published on Astacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Astacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Astacin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112104062D          

 44 45  0  0  0  0            999 V2000
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   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 44  1  0  0  0  0
M  END

HMDB0248672
     RDKit          3D
Astacin
 92 93  0  0  0  0  0  0  0  0999 V2000
    2.3101   -1.9013    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112104062D          

 44 45  0  0  0  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12  3  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
 18 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248672

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3

> <INCHI_KEY>
RASZIXQTZOARSV-UHFFFAOYSA-N

> <FORMULA>
C40H48O4

> <MOLECULAR_WEIGHT>
592.82

> <EXACT_MASS>
592.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.50959889325338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-ene-1,2-dione

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
9.478816382666665

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.448754270640876

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.84669427931291

> <JCHEM_PKA_STRONGEST_BASIC>
-8.367495649561395

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
194.4882000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-ene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248672
     RDKit          3D
Astacin
 92 93  0  0  0  0  0  0  0  0999 V2000
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    3.4506   -0.3213   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6605    0.5742    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 91  1  0
 44 92  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.725 -21.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.279 -21.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -23.190  -1.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.467  -3.026   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   32   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33                                                            
CONECT   43   18                                                            
CONECT   44   14                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0248672
HETATM    1  C1  UNL     1       2.310  -1.901   1.462  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.213  -0.573   0.596  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.451  -0.321  -0.043  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.651  -0.435   0.366  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.099  -0.847   1.713  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.455  -0.814   1.777  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.015  -1.172   3.140  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.294  -0.972   0.605  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.526  -0.740   0.483  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.898  -0.483   0.341  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.523   0.197   1.413  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.661   0.574   2.521  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.918   0.432   1.480  1.00  0.00           C  
HETATM   14  O1  UNL     1      12.486   1.078   2.440  1.00  0.00           O  
HETATM   15  C14 UNL     1      12.771  -0.086   0.368  1.00  0.00           C  
HETATM   16  O2  UNL     1      13.882   0.509   0.213  1.00  0.00           O  
HETATM   17  C15 UNL     1      12.200  -1.175  -0.368  1.00  0.00           C  
HETATM   18  C16 UNL     1      10.784  -0.709  -0.808  1.00  0.00           C  
HETATM   19  C17 UNL     1      10.387  -1.570  -1.922  1.00  0.00           C  
HETATM   20  C18 UNL     1      11.035   0.725  -1.385  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.057  -0.252   0.282  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.492   1.334  -0.576  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.271   1.623  -0.802  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.938   1.087  -0.611  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.167   0.620  -0.437  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.208  -0.870  -0.069  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.407   1.270  -0.512  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.434   1.759  -0.565  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.724   2.449  -0.643  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.888   2.024  -0.574  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.347   0.297  -0.437  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.239   1.674  -0.526  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.750   0.526  -0.245  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.146   0.057  -0.176  1.00  0.00           C  
HETATM   35  C33 UNL     1     -10.359  -1.194   0.145  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.177  -2.136   0.421  1.00  0.00           C  
HETATM   37  C35 UNL     1     -11.659  -1.809   0.290  1.00  0.00           C  
HETATM   38  O3  UNL     1     -11.830  -3.017   0.599  1.00  0.00           O  
HETATM   39  C36 UNL     1     -12.810  -0.923   0.052  1.00  0.00           C  
HETATM   40  O4  UNL     1     -13.932  -1.194   0.536  1.00  0.00           O  
HETATM   41  C37 UNL     1     -12.594   0.258  -0.751  1.00  0.00           C  
HETATM   42  C38 UNL     1     -11.267   0.979  -0.504  1.00  0.00           C  
HETATM   43  C39 UNL     1     -11.432   2.011   0.571  1.00  0.00           C  
HETATM   44  C40 UNL     1     -10.957   1.661  -1.845  1.00  0.00           C  
HETATM   45  H1  UNL     1       2.273  -1.571   2.488  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.168  -2.456   1.177  1.00  0.00           H  
HETATM   47  H3  UNL     1       1.390  -2.483   1.163  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.380  -0.035  -1.176  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.468  -0.160  -0.338  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.517  -1.092   2.514  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.966  -1.727   2.935  1.00  0.00           H  
HETATM   52  H8  UNL     1       6.318  -1.816   3.671  1.00  0.00           H  
HETATM   53  H9  UNL     1       7.238  -0.261   3.702  1.00  0.00           H  
HETATM   54  H10 UNL     1       6.712  -1.425  -0.248  1.00  0.00           H  
HETATM   55  H11 UNL     1       8.499  -1.384  -0.735  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.644   0.903   2.185  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.698  -0.113   3.341  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.077   1.579   2.931  1.00  0.00           H  
HETATM   59  H15 UNL     1      12.039  -2.127   0.216  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.740  -1.426  -1.282  1.00  0.00           H  
HETATM   61  H17 UNL     1      10.893  -1.127  -2.877  1.00  0.00           H  
HETATM   62  H18 UNL     1      10.972  -2.552  -1.852  1.00  0.00           H  
HETATM   63  H19 UNL     1       9.363  -1.756  -2.175  1.00  0.00           H  
HETATM   64  H20 UNL     1      12.090   0.806  -1.703  1.00  0.00           H  
HETATM   65  H21 UNL     1      10.349   0.955  -2.184  1.00  0.00           H  
HETATM   66  H22 UNL     1      10.878   1.452  -0.550  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.117  -0.189   0.134  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.393   1.100  -0.396  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.321   2.631  -1.475  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.599   2.275  -1.034  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.272  -1.181  -0.107  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.811  -0.992   0.952  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.632  -1.430  -0.807  1.00  0.00           H  
HETATM   74  H30 UNL     1      -4.011   0.164   0.203  1.00  0.00           H  
HETATM   75  H31 UNL     1      -3.738   3.013  -0.699  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.564   3.559  -0.881  1.00  0.00           H  
HETATM   77  H33 UNL     1      -7.097  -0.089  -1.145  1.00  0.00           H  
HETATM   78  H34 UNL     1      -5.480   0.366  -1.079  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.290   0.235   0.561  1.00  0.00           H  
HETATM   80  H36 UNL     1      -8.977   2.527  -0.713  1.00  0.00           H  
HETATM   81  H37 UNL     1      -8.018  -0.276   0.039  1.00  0.00           H  
HETATM   82  H38 UNL     1      -8.575  -1.695   1.214  1.00  0.00           H  
HETATM   83  H39 UNL     1      -8.607  -2.328  -0.480  1.00  0.00           H  
HETATM   84  H40 UNL     1      -9.582  -3.111   0.815  1.00  0.00           H  
HETATM   85  H41 UNL     1     -13.393   0.984  -0.528  1.00  0.00           H  
HETATM   86  H42 UNL     1     -12.600  -0.066  -1.833  1.00  0.00           H  
HETATM   87  H43 UNL     1     -11.019   1.736   1.554  1.00  0.00           H  
HETATM   88  H44 UNL     1     -11.002   2.995   0.316  1.00  0.00           H  
HETATM   89  H45 UNL     1     -12.543   2.219   0.759  1.00  0.00           H  
HETATM   90  H46 UNL     1     -11.802   1.427  -2.547  1.00  0.00           H  
HETATM   91  H47 UNL     1     -10.981   2.740  -1.695  1.00  0.00           H  
HETATM   92  H48 UNL     1     -10.027   1.251  -2.223  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   11   18
CONECT   11   12   13
CONECT   12   56   57   58
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   59   60
CONECT   18   19   20
CONECT   19   61   62   63
CONECT   20   64   65   66
CONECT   21   22   67
CONECT   22   23   23   68
CONECT   23   24   69
CONECT   24   25   25   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   28   74
CONECT   28   29   75
CONECT   29   30   30   76
CONECT   30   31   32
CONECT   31   77   78   79
CONECT   32   33   33   80
CONECT   33   34   81
CONECT   34   35   35   42
CONECT   35   36   37
CONECT   36   82   83   84
CONECT   37   38   38   39
CONECT   39   40   40   41
CONECT   41   42   85   86
CONECT   42   43   44
CONECT   43   87   88   89
CONECT   44   90   91   92
END

HMDB0248672
     RDKit          3D
Astacin
 92 93  0  0  0  0  0  0  0  0999 V2000
    2.3101   -1.9013    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -0.5729    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.3213   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -0.4354    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.8467    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -0.8145    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   -1.1722    3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -0.9717    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5257   -0.7399    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983   -0.4834    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5232    0.1973    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605    0.5742    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181    0.4323    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4856    1.0779    2.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7708   -0.0861    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824    0.5092    0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2000   -1.1754   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -0.7094   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874   -1.5700   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349    0.7249   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.2525    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    1.3338   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.6225   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.0867   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.6198   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.8695   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    1.2700   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    1.7589   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237    2.4495   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    2.0242   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    0.2975   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2395    1.6740   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7495    0.5257   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1459    0.0575   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3588   -1.1937    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1769   -2.1359    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6592   -1.8093    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8296   -3.0172    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8100   -0.9227    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9321   -1.1942    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5937    0.2579   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2671    0.9791   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4316    2.0106    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9568    1.6609   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.5715    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.4563    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.4829    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.0349   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -0.1604   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -1.0918    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   -1.7266    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.8160    3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.2606    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -1.4246   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994   -1.3842   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    0.9029    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981   -0.1127    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0770    1.5791    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -2.1272    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7402   -1.4260   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8925   -1.1271   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9719   -2.5525   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634   -1.7564   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0904    0.8058   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487    0.9548   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    1.4521   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.1888    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    1.1002   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    2.6312   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.2753   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -1.1815   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9915    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -1.4296   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.1637    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    3.0129   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636    3.5592   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.0886   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    0.3658   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903    0.2354    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9774    2.5267   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0183   -0.2762    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5750   -1.6949    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6069   -2.3280   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -3.1106    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3925    0.9837   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5998   -0.0658   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0194    1.7355    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0020    2.9952    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5430    2.2191    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8019    1.4274   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9805    2.7404   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268    1.2511   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
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  8  9  2  3
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 44 91  1  0
 44 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₄

Average Molecular Weight

592.82

Monoisotopic Molecular Weight

592.355260026

IUPAC Name

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-ene-1,2-dione

Traditional Name

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-ene-1,2-dione

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C

InChI Identifier

InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3

InChI Key

RASZIXQTZOARSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.28	ALOGPS
logP	9.48	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	17.85	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.49 m³·mol⁻¹	ChemAxon
Polarizability	71.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	245.977	30932474
DeepCCS	[M-H]-	244.098	30932474
DeepCCS	[M-2H]-	277.337	30932474
DeepCCS	[M+Na]+	251.647	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Astacin	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	6009.1	Standard polar	33892256
Astacin	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	5045.0	Standard non polar	33892256
Astacin	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	4940.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Astacin,1TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	4920.2	Semi standard non polar	33892256
Astacin,1TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	4540.7	Standard non polar	33892256
Astacin,1TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	5075.7	Standard polar	33892256
Astacin,2TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C	4770.9	Semi standard non polar	33892256
Astacin,2TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C	4435.6	Standard non polar	33892256
Astacin,2TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)=CC1(C)C	5095.7	Standard polar	33892256
Astacin,1TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	5131.4	Semi standard non polar	33892256
Astacin,1TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	4765.5	Standard non polar	33892256
Astacin,1TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C	5137.7	Standard polar	33892256
Astacin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5205.6	Semi standard non polar	33892256
Astacin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C	4836.5	Standard non polar	33892256
Astacin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5184.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astacin 10V, Positive-QTOF	splash10-01p5-0252190000-92495cf9beabbabcd990	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astacin 20V, Positive-QTOF	splash10-03xr-0195340000-96d3a150b8602e2dd000	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astacin 40V, Positive-QTOF	splash10-056r-0013910000-2db65df3fd3e9c1139ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astacin 10V, Negative-QTOF	splash10-0006-0001090000-5fd78bfa25200c931a9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astacin 20V, Negative-QTOF	splash10-00du-0117090000-0b6791e08734b581d394	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astacin 40V, Negative-QTOF	splash10-0002-0449220000-32a0e808e07e25bf8a40	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

Astacin

METLIN ID

Not Available

PubChem Compound

73656817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Astacin (HMDB0248672)

MOL for HMDB0248672 (Astacin)

3D MOL for HMDB0248672 (Astacin)

3D SDF for HMDB0248672 (Astacin)

3D-SDF for HMDB0248672 (Astacin)

PDB for HMDB0248672 (Astacin)

3D PDB for HMDB0248672 (Astacin)

SMILES for HMDB0248672 (Astacin)

INCHI for HMDB0248672 (Astacin)

Structure for HMDB0248672 (Astacin)

3D Structure for HMDB0248672 (Astacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra