Hmdb loader

Showing metabocard for Castacrenin G (HMDB0031895)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:16 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031895
Secondary Accession Numbers
  • HMDB31895
Metabolite Identification
Common NameCastacrenin G
DescriptionCastacrenin G belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Castacrenin G is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin g has been detected, but not quantified in, nuts. This could make castacrenin g a potential biomarker for the consumption of these foods.
Structure
Data?1563862187
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031895 (Castacrenin G)


  Mrv0541 02241218562D          

 86 99  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0031895 (Castacrenin G)

HMDB0031895
     RDKit          3D
Castacrenin G
114127  0  0  0  0  0  0  0  0999 V2000
    4.0920   -1.9711    3.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.4670    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.7300    3.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    0.6304    3.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    1.2526    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    2.2110    1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    2.6138    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    1.8114    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    3.9796    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    4.2284   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4696    7.2836   -0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1585    7.0648    1.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    6.4227    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    7.5802    2.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5257   -0.2191   -0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7465   -0.0656    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.6334    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    1.8887    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.7799    3.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    2.1380    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    3.4427    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    3.3536   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    4.4516   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    1.9143   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031895 (Castacrenin G)


  Mrv0541 02241218562D          

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 68 70  1  0  0  0  0
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 70 71  2  0  0  0  0
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 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 79 81  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031895

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2

> <INCHI_KEY>
IVKFUZPXWZMSIV-UHFFFAOYSA-N

> <FORMULA>
C54H28O32

> <MOLECULAR_WEIGHT>
1188.7809

> <EXACT_MASS>
1188.0563688

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
104.21522228856054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.668627122666667

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.328390465307326

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.468812830913487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.624113942233582

> <JCHEM_POLAR_SURFACE_AREA>
534.0800000000002

> <JCHEM_REFRACTIVITY>
270.5816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031895 (Castacrenin G)

HMDB0031895
     RDKit          3D
Castacrenin G
114127  0  0  0  0  0  0  0  0999 V2000
    4.0920   -1.9711    3.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.4670    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.7300    3.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    0.6304    3.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    1.2526    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    2.2110    1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    2.6138    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    1.8114    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    3.9796    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    4.2284   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031895 (Castacrenin G)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.106  -5.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.106  -7.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.775  -7.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.446  -7.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.446  -5.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.775  -4.882   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.775  -3.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.441  -2.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.441  -1.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.775  -0.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.109  -1.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.109  -2.573   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.775   1.275   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.443  -0.264   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.443  -3.343   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.438  -4.879   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.440  -7.958   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.775  -9.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.907  -5.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.902  -2.573   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.235  -3.650   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.137  -6.983   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.291  -4.520   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.132  -1.239   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.598  -6.983   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.829  -5.649   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.806  -1.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.279  -0.118   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.279   1.483   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.598   0.687   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.945   1.432   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.945   2.968   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.598   3.758   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.279   2.968   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.271   0.649   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.109   4.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.481   5.431   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.929   5.272   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.462  -6.488   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.834  -5.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.587  -4.063   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.916  -4.253   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.587  -5.603   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.919  -6.372   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.248  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.248  -4.063   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.919  -3.296   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.919  -7.911   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.582  -3.294   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.582  -6.372   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.919  -1.757   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.253  -0.987   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.253   0.552   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.919   1.321   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.585   0.552   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.585  -0.987   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.598  -1.211   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.021  -2.981   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.333  -3.712   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.919   2.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.587   1.321   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.587  -1.757   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.321   5.272   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.208   5.477   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.880   4.087   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.029   6.780   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.568   6.719   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.286   5.354   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.465   4.048   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.818   5.500   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.713   4.246   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.077   2.842   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.545   2.691   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.286   8.078   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -4.823   8.135   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -5.643   6.831   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -7.178   6.955   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -8.053   5.687   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -7.396   4.294   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -9.587   5.813   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -8.240   3.006   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -2.945   1.273   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -5.541   9.497   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.313   8.142   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.903   6.421   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       4.256   6.762   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   14                                                  
CONECT   12    7   11   15                                                  
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    5   22   23                                                  
CONECT   20    8   21   24                                                  
CONECT   21   20                                                            
CONECT   22   19   25                                                       
CONECT   23   19                                                            
CONECT   24   20   27                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   24   26   28                                                  
CONECT   28   27   29   57                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   38   63                                             
CONECT   34   29   33   65                                                  
CONECT   35   31                                                            
CONECT   36   32   37   55                                                  
CONECT   37   36   38   86                                                  
CONECT   38   33   37   85                                                  
CONECT   39   26   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   43   47                                                  
CONECT   42   40                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   41   46   51                                                  
CONECT   48   44                                                            
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   47   52   56                                                  
CONECT   52   51   53   62                                                  
CONECT   53   52   54   61                                                  
CONECT   54   53   55   60                                                  
CONECT   55   36   54   56                                                  
CONECT   56   51   55   58                                                  
CONECT   57   28   58                                                       
CONECT   58   56   57   59                                                  
CONECT   59   58                                                            
CONECT   60   54                                                            
CONECT   61   53                                                            
CONECT   62   52                                                            
CONECT   63   33   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   34   64   69                                                  
CONECT   66   64   67   84                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69   70                                                  
CONECT   69   65   68   73                                                  
CONECT   70   68   71   76                                                  
CONECT   71   70   72   79                                                  
CONECT   72   71   73                                                       
CONECT   73   69   72   82                                                  
CONECT   74   67   75                                                       
CONECT   75   74   76   83                                                  
CONECT   76   70   75   77                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   71   78   81                                                  
CONECT   80   78                                                            
CONECT   81   79                                                            
CONECT   82   73                                                            
CONECT   83   75                                                            
CONECT   84   66                                                            
CONECT   85   38                                                            
CONECT   86   37                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  198    0
END
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3D PDB for HMDB0031895 (Castacrenin G)

COMPND    HMDB0031895
HETATM    1  O1  UNL     1       4.092  -1.971   3.931  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.301  -1.467   3.053  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.147  -0.730   3.419  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.962   0.630   3.460  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.091   1.253   2.358  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.651   2.211   1.607  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.599   2.614   0.773  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.516   1.811   0.253  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.798   3.980   0.288  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.111   4.228  -0.170  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.497   5.413  -0.748  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.828   5.599  -1.184  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.599   6.396  -0.895  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.946   7.607  -1.472  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.288   6.188  -0.454  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.470   7.284  -0.696  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.870   4.994   0.144  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.456   5.017   0.599  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.144   6.139   1.356  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.159   7.065   1.732  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.133   6.423   1.796  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.390   7.580   2.552  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.131   5.541   1.471  1.00  0.00           C  
HETATM   24  O10 UNL     1      -3.414   5.879   1.933  1.00  0.00           O  
HETATM   25  C15 UNL     1      -1.890   4.387   0.725  1.00  0.00           C  
HETATM   26  C16 UNL     1      -0.559   4.104   0.265  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.338   2.872  -0.509  1.00  0.00           C  
HETATM   28  O11 UNL     1      -0.102   2.826  -1.814  1.00  0.00           O  
HETATM   29  O12 UNL     1      -0.407   1.743   0.249  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.571   0.493   0.569  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.620   0.074   1.482  1.00  0.00           C  
HETATM   32  O13 UNL     1       0.406  -0.993   2.224  1.00  0.00           O  
HETATM   33  C20 UNL     1       0.365  -2.302   2.339  1.00  0.00           C  
HETATM   34  O14 UNL     1      -0.300  -2.675   3.429  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.869  -3.422   1.577  1.00  0.00           C  
HETATM   36  C22 UNL     1       0.015  -4.540   1.612  1.00  0.00           C  
HETATM   37  C23 UNL     1       0.299  -5.756   1.039  1.00  0.00           C  
HETATM   38  O15 UNL     1      -0.586  -6.833   1.101  1.00  0.00           O  
HETATM   39  C24 UNL     1       1.512  -5.852   0.396  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.866  -7.066  -0.209  1.00  0.00           O  
HETATM   41  C25 UNL     1       2.381  -4.783   0.338  1.00  0.00           C  
HETATM   42  O17 UNL     1       3.563  -5.050  -0.326  1.00  0.00           O  
HETATM   43  C26 UNL     1       2.071  -3.537   0.924  1.00  0.00           C  
HETATM   44  C27 UNL     1       3.086  -2.470   0.702  1.00  0.00           C  
HETATM   45  C28 UNL     1       3.727  -1.735   1.675  1.00  0.00           C  
HETATM   46  C29 UNL     1       4.876  -1.002   1.293  1.00  0.00           C  
HETATM   47  C30 UNL     1       5.376  -0.968   0.023  1.00  0.00           C  
HETATM   48  O18 UNL     1       6.526  -0.219  -0.290  1.00  0.00           O  
HETATM   49  C31 UNL     1       4.733  -1.683  -0.946  1.00  0.00           C  
HETATM   50  O19 UNL     1       5.176  -1.695  -2.248  1.00  0.00           O  
HETATM   51  C32 UNL     1       3.587  -2.427  -0.596  1.00  0.00           C  
HETATM   52  O20 UNL     1       2.952  -3.103  -1.631  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.747  -0.066   1.309  1.00  0.00           C  
HETATM   54  O21 UNL     1      -1.826   0.633   2.533  1.00  0.00           O  
HETATM   55  C34 UNL     1      -2.361   1.889   2.403  1.00  0.00           C  
HETATM   56  O22 UNL     1      -2.165   2.780   3.264  1.00  0.00           O  
HETATM   57  C35 UNL     1      -3.141   2.138   1.262  1.00  0.00           C  
HETATM   58  C36 UNL     1      -3.007   3.443   0.519  1.00  0.00           C  
HETATM   59  C37 UNL     1      -4.122   3.354  -0.239  1.00  0.00           C  
HETATM   60  O23 UNL     1      -4.733   4.452  -0.857  1.00  0.00           O  
HETATM   61  C38 UNL     1      -4.573   1.914  -0.298  1.00  0.00           C  
HETATM   62  O24 UNL     1      -5.685   1.502  -0.623  1.00  0.00           O  
HETATM   63  C39 UNL     1      -3.316   1.260   0.133  1.00  0.00           C  
HETATM   64  O25 UNL     1      -2.635   1.281  -1.058  1.00  0.00           O  
HETATM   65  C40 UNL     1      -2.712   0.019  -1.645  1.00  0.00           C  
HETATM   66  C41 UNL     1      -2.538  -0.421  -2.958  1.00  0.00           C  
HETATM   67  O26 UNL     1      -2.228   0.497  -3.941  1.00  0.00           O  
HETATM   68  C42 UNL     1      -2.662  -1.755  -3.326  1.00  0.00           C  
HETATM   69  O27 UNL     1      -2.503  -2.196  -4.534  1.00  0.00           O  
HETATM   70  C43 UNL     1      -2.625  -3.480  -4.858  1.00  0.00           C  
HETATM   71  O28 UNL     1      -2.463  -3.859  -6.041  1.00  0.00           O  
HETATM   72  C44 UNL     1      -2.934  -4.437  -3.910  1.00  0.00           C  
HETATM   73  C45 UNL     1      -3.066  -5.771  -4.227  1.00  0.00           C  
HETATM   74  C46 UNL     1      -3.380  -6.710  -3.248  1.00  0.00           C  
HETATM   75  O29 UNL     1      -3.515  -8.058  -3.556  1.00  0.00           O  
HETATM   76  C47 UNL     1      -3.544  -6.205  -1.970  1.00  0.00           C  
HETATM   77  O30 UNL     1      -3.856  -7.138  -0.987  1.00  0.00           O  
HETATM   78  C48 UNL     1      -3.414  -4.865  -1.642  1.00  0.00           C  
HETATM   79  O31 UNL     1      -3.584  -4.455  -0.398  1.00  0.00           O  
HETATM   80  C49 UNL     1      -3.461  -3.165  -0.060  1.00  0.00           C  
HETATM   81  O32 UNL     1      -3.629  -2.801   1.128  1.00  0.00           O  
HETATM   82  C50 UNL     1      -3.152  -2.207  -0.991  1.00  0.00           C  
HETATM   83  C51 UNL     1      -3.022  -0.875  -0.644  1.00  0.00           C  
HETATM   84  C52 UNL     1      -3.103  -0.088   0.575  1.00  0.00           C  
HETATM   85  C53 UNL     1      -2.975  -2.626  -2.301  1.00  0.00           C  
HETATM   86  C54 UNL     1      -3.104  -3.962  -2.628  1.00  0.00           C  
HETATM   87  H1  UNL     1       2.943   1.184   3.349  1.00  0.00           H  
HETATM   88  H2  UNL     1       1.613   0.944   4.479  1.00  0.00           H  
HETATM   89  H3  UNL     1       0.262   1.684   2.955  1.00  0.00           H  
HETATM   90  H4  UNL     1       4.911   3.484  -0.080  1.00  0.00           H  
HETATM   91  H5  UNL     1       6.478   4.842  -1.056  1.00  0.00           H  
HETATM   92  H6  UNL     1       4.888   7.771  -1.797  1.00  0.00           H  
HETATM   93  H7  UNL     1       0.514   7.446  -0.595  1.00  0.00           H  
HETATM   94  H8  UNL     1       0.921   7.860   2.271  1.00  0.00           H  
HETATM   95  H9  UNL     1      -2.331   7.742   2.854  1.00  0.00           H  
HETATM   96  H10 UNL     1      -4.183   5.261   1.715  1.00  0.00           H  
HETATM   97  H11 UNL     1      -0.451  -0.316  -0.244  1.00  0.00           H  
HETATM   98  H12 UNL     1       1.478   0.004   0.732  1.00  0.00           H  
HETATM   99  H13 UNL     1      -0.962  -4.495   2.120  1.00  0.00           H  
HETATM  100  H14 UNL     1      -1.483  -6.797   1.563  1.00  0.00           H  
HETATM  101  H15 UNL     1       1.274  -7.870  -0.193  1.00  0.00           H  
HETATM  102  H16 UNL     1       3.770  -5.842  -0.852  1.00  0.00           H  
HETATM  103  H17 UNL     1       5.457  -0.445   2.058  1.00  0.00           H  
HETATM  104  H18 UNL     1       6.947   0.292   0.464  1.00  0.00           H  
HETATM  105  H19 UNL     1       5.991  -1.180  -2.541  1.00  0.00           H  
HETATM  106  H20 UNL     1       2.071  -3.548  -1.588  1.00  0.00           H  
HETATM  107  H21 UNL     1      -1.570  -1.147   1.541  1.00  0.00           H  
HETATM  108  H22 UNL     1      -4.217   2.256   1.728  1.00  0.00           H  
HETATM  109  H23 UNL     1      -4.687   4.662  -1.820  1.00  0.00           H  
HETATM  110  H24 UNL     1      -2.090   0.276  -4.907  1.00  0.00           H  
HETATM  111  H25 UNL     1      -2.930  -6.134  -5.234  1.00  0.00           H  
HETATM  112  H26 UNL     1      -3.739  -8.763  -2.882  1.00  0.00           H  
HETATM  113  H27 UNL     1      -3.987  -6.843  -0.050  1.00  0.00           H  
HETATM  114  H28 UNL     1      -3.817  -0.422   1.327  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   87   88
CONECT    5    6   31   89
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   90
CONECT   11   12   13   13
CONECT   12   91
CONECT   13   14   15
CONECT   14   92
CONECT   15   16   17   17
CONECT   16   93
CONECT   17   18
CONECT   18   19   26   26
CONECT   19   20   21   21
CONECT   20   94
CONECT   21   22   23
CONECT   22   95
CONECT   23   24   25   25
CONECT   24   96
CONECT   25   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   97
CONECT   31   32   98
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   99
CONECT   37   38   39   39
CONECT   38  100
CONECT   39   40   41
CONECT   40  101
CONECT   41   42   43   43
CONECT   42  102
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47  103
CONECT   47   48   49
CONECT   48  104
CONECT   49   50   51   51
CONECT   50  105
CONECT   51   52
CONECT   52  106
CONECT   53   54   84  107
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   63  108
CONECT   58   59   59
CONECT   59   60   61
CONECT   60  109
CONECT   61   62   62   63
CONECT   63   64   84
CONECT   64   65
CONECT   65   66   66   83
CONECT   66   67   68
CONECT   67  110
CONECT   68   69   85   85
CONECT   69   70
CONECT   70   71   71   72
CONECT   72   73   86   86
CONECT   73   74   74  111
CONECT   74   75   76
CONECT   75  112
CONECT   76   77   78   78
CONECT   77  113
CONECT   78   79   86
CONECT   79   80
CONECT   80   81   81   82
CONECT   82   83   83   85
CONECT   83   84
CONECT   84  114
CONECT   85   86
END
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SMILES for HMDB0031895 (Castacrenin G)

OC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12
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INCHI for HMDB0031895 (Castacrenin G)

InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC54H28O32
Average Molecular Weight1188.7809
Monoisotopic Molecular Weight1188.0563688
IUPAC Name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone
Traditional Name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone
CAS Registry Number200435-38-7
SMILES
OC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12
InChI Identifier
InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2
InChI KeyIVKFUZPXWZMSIV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxocins
Sub ClassNot Available
Direct ParentOxocins
Alternative Parents
Substituents
  • Oxocin
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.05 g/LALOGPS
logP3.2ALOGPS
logP3.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area534.08 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity270.58 m³·mol⁻¹ChemAxon
Polarizability104.22 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+299.932859911
AllCCS[M+H-H2O]+300.732859911
AllCCS[M+NH4]+299.132859911
AllCCS[M+Na]+298.832859911
AllCCS[M-H]-293.832859911
AllCCS[M+Na-2H]-298.532859911
AllCCS[M+HCOO]-303.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Positive-QTOFsplash10-0fe0-0906000020-9ccdd0f7e350de5834582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Positive-QTOFsplash10-0ab9-0924000000-a76dd667f7f84321039b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Positive-QTOFsplash10-004j-3095003340-3030a52bc0dff7139edd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Negative-QTOFsplash10-000l-0900000000-bd66b284a1abecf781b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Negative-QTOFsplash10-0006-1900000010-561aad4881cbfd3b88502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Negative-QTOFsplash10-00tf-1930000020-442f9f4cea1635b6eb402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Positive-QTOFsplash10-000i-0900000000-ed2f1329b31fed7131a52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Positive-QTOFsplash10-000i-0900000000-93483dba0fc81bb95b942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Positive-QTOFsplash10-000i-5900000000-38ecf9a5bd50cef908c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Negative-QTOFsplash10-000i-0900000000-0b09c4bc736def01e10d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Negative-QTOFsplash10-00kr-0900000000-f16d8128e4b421dea1862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Negative-QTOFsplash10-0kci-0900000000-8fa96800654bbcc682fc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008580
KNApSAcK IDNot Available
Chemspider ID17300578
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22834921
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .