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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:41 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029795

Secondary Accession Numbers

HMDB29795

Metabolite Identification

Common Name

Montecristin

Description

Montecristin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Montecristin.

Structure

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


  Mrv0541 02241208502D          

 41 41  0  0  0  0            999 V2000
   -5.8261    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8261   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1110   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
M  END

HMDB0029795
     RDKit          3D
Montecristin
107107  0  0  0  0  0  0  0  0999 V2000
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 34101  1  0
 34102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
M  END


  Mrv0541 02241208502D          

 41 41  0  0  0  0            999 V2000
   -5.8261    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3961    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2877   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5376   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6824   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8261   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9676    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 34  1  0  0  0  0
 12 37  2  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029795

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC\C=C/CC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-35(38)36(39)31-28-25-22-19-18-20-23-26-29-34-32-33(2)41-37(34)40/h14-15,21,24,32-33,35-36,38-39H,3-13,16-20,22-23,25-31H2,1-2H3/b15-14-,24-21-

> <INCHI_KEY>
ULFROYYCMRNCTL-ACNZRUBCSA-N

> <FORMULA>
C37H66O4

> <MOLECULAR_WEIGHT>
574.9175

> <EXACT_MASS>
574.4961106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90095602945551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
9.95

> <JCHEM_LOGP>
11.944904270333334

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.939105257760236

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.878303489392326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1442581910975713

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
177.91850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dien-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029795
     RDKit          3D
Montecristin
107107  0  0  0  0  0  0  0  0999 V2000
   -9.4610    2.9473   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1083    2.9009   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3340    1.5829   -2.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3770    0.1981   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2713   -0.6500    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    0.6020    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6898   -0.5298    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 35  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
M  END

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     -10.875   0.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.541   0.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.206   0.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.874   0.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.539   0.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.205   0.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.870   0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.536   0.913   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.203   0.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.131   0.913   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.466   0.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.800   0.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.875  -1.392   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.210  -2.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.210  -3.698   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.875  -4.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.338  -4.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.004  -3.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.669  -4.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.337  -3.698   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.800  -3.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.466  -4.466   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.131  -3.698   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.204  -4.466   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.538  -3.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.870  -4.466   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.205  -3.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.539  -4.466   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.874  -3.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.208  -4.466   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.541  -3.698   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.875  -4.466   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.210  -3.698   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.281   0.514   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.111   1.799   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.140   2.986   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.800   2.425   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.049  -0.821   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.539   4.466   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.210   0.913   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.541  -2.161   0.000  0.00  0.00           O+0
CONECT    1    2   13   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   34   37                                                  
CONECT   13    1   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   12   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   12   36                                                       
CONECT   38   34                                                            
CONECT   39   36                                                            
CONECT   40    1                                                            
CONECT   41   13                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

COMPND    HMDB0029795
HETATM    1  C1  UNL     1      -9.461   2.947  -0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.108   2.901  -1.753  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.334   1.583  -2.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.175   0.720  -2.683  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.377   0.198  -1.520  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.222  -0.688  -0.654  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.439  -1.179   0.525  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.013  -0.023   1.381  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.243  -0.428   2.598  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.981  -1.170   2.374  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.966  -0.436   1.511  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.744  -1.351   1.483  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.671  -0.844   0.651  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.173  -1.503  -0.370  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.652  -2.821  -0.771  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.576  -3.921  -0.693  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.009  -4.106   0.619  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.268  -4.027   0.864  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.356  -3.757  -0.059  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.169  -2.578   0.321  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.496  -1.265   0.402  1.00  0.00           C  
HETATM   22  O1  UNL     1       0.480  -1.140   1.306  1.00  0.00           O  
HETATM   23  C22 UNL     1       2.492  -0.137   0.416  1.00  0.00           C  
HETATM   24  O2  UNL     1       3.502  -0.398  -0.465  1.00  0.00           O  
HETATM   25  C23 UNL     1       2.864   0.209   1.808  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.879   1.343   1.812  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.310   2.528   1.086  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.302   3.658   1.131  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.590   3.244   0.535  1.00  0.00           C  
HETATM   30  C28 UNL     1       5.516   2.774  -0.908  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.974   2.410  -1.250  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.157   1.890  -2.621  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.549   1.517  -2.918  1.00  0.00           C  
HETATM   34  C32 UNL     1       9.232   0.355  -2.391  1.00  0.00           C  
HETATM   35  C33 UNL     1       9.284   0.021  -0.957  1.00  0.00           C  
HETATM   36  C34 UNL     1      10.314   0.040  -0.141  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.925  -0.356   1.207  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.932  -1.242   1.917  1.00  0.00           C  
HETATM   39  O3  UNL     1       8.665  -0.956   1.046  1.00  0.00           O  
HETATM   40  C37 UNL     1       8.184  -0.632  -0.196  1.00  0.00           C  
HETATM   41  O4  UNL     1       7.019  -0.822  -0.692  1.00  0.00           O  
HETATM   42  H1  UNL     1      -8.372   3.236  -0.488  1.00  0.00           H  
HETATM   43  H2  UNL     1      -9.888   3.803   0.213  1.00  0.00           H  
HETATM   44  H3  UNL     1      -9.625   2.059   0.183  1.00  0.00           H  
HETATM   45  H4  UNL     1     -11.125   3.406  -1.624  1.00  0.00           H  
HETATM   46  H5  UNL     1      -9.586   3.622  -2.452  1.00  0.00           H  
HETATM   47  H6  UNL     1     -11.059   1.004  -1.717  1.00  0.00           H  
HETATM   48  H7  UNL     1     -10.908   1.692  -3.352  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.448   1.308  -3.317  1.00  0.00           H  
HETATM   50  H9  UNL     1      -9.518  -0.129  -3.324  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.922   1.043  -1.017  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.552  -0.434  -2.020  1.00  0.00           H  
HETATM   53  H12 UNL     1      -9.555  -1.573  -1.279  1.00  0.00           H  
HETATM   54  H13 UNL     1     -10.097  -0.129  -0.296  1.00  0.00           H  
HETATM   55  H14 UNL     1      -9.064  -1.847   1.190  1.00  0.00           H  
HETATM   56  H15 UNL     1      -7.567  -1.805   0.225  1.00  0.00           H  
HETATM   57  H16 UNL     1      -8.989   0.405   1.788  1.00  0.00           H  
HETATM   58  H17 UNL     1      -7.547   0.816   0.844  1.00  0.00           H  
HETATM   59  H18 UNL     1      -7.016   0.443   3.254  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.924  -1.119   3.185  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.469  -1.467   3.295  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.164  -2.145   1.825  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.278  -0.322   0.473  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.620   0.499   2.011  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.338  -1.347   2.555  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.061  -2.379   1.335  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.270   0.157   0.919  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.355  -1.009  -0.945  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.930  -2.703  -1.882  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.597  -3.171  -0.330  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.907  -3.728  -1.517  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.134  -4.871  -0.955  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.700  -4.324   1.453  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.563  -4.191   1.925  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.057  -4.648   0.029  1.00  0.00           H  
HETATM   76  H35 UNL     1       1.076  -3.782  -1.132  1.00  0.00           H  
HETATM   77  H36 UNL     1       3.085  -2.498  -0.346  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.641  -2.760   1.337  1.00  0.00           H  
HETATM   79  H38 UNL     1       0.973  -1.141  -0.628  1.00  0.00           H  
HETATM   80  H39 UNL     1       0.291  -0.260   1.656  1.00  0.00           H  
HETATM   81  H40 UNL     1       1.894   0.766   0.039  1.00  0.00           H  
HETATM   82  H41 UNL     1       4.335  -0.729  -0.041  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.271  -0.650   2.380  1.00  0.00           H  
HETATM   84  H43 UNL     1       1.986   0.602   2.361  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.788   0.930   1.314  1.00  0.00           H  
HETATM   86  H45 UNL     1       4.068   1.644   2.849  1.00  0.00           H  
HETATM   87  H46 UNL     1       2.325   2.799   1.542  1.00  0.00           H  
HETATM   88  H47 UNL     1       3.171   2.309  -0.009  1.00  0.00           H  
HETATM   89  H48 UNL     1       4.500   4.007   2.171  1.00  0.00           H  
HETATM   90  H49 UNL     1       3.900   4.502   0.499  1.00  0.00           H  
HETATM   91  H50 UNL     1       6.250   4.162   0.502  1.00  0.00           H  
HETATM   92  H51 UNL     1       6.163   2.520   1.155  1.00  0.00           H  
HETATM   93  H52 UNL     1       5.181   3.633  -1.521  1.00  0.00           H  
HETATM   94  H53 UNL     1       4.895   1.882  -1.017  1.00  0.00           H  
HETATM   95  H54 UNL     1       7.337   1.800  -0.474  1.00  0.00           H  
HETATM   96  H55 UNL     1       7.469   3.447  -1.240  1.00  0.00           H  
HETATM   97  H56 UNL     1       6.863   2.680  -3.388  1.00  0.00           H  
HETATM   98  H57 UNL     1       6.502   0.987  -2.781  1.00  0.00           H  
HETATM   99  H58 UNL     1       9.177   2.474  -2.766  1.00  0.00           H  
HETATM  100  H59 UNL     1       8.612   1.426  -4.072  1.00  0.00           H  
HETATM  101  H60 UNL     1       8.803  -0.571  -2.896  1.00  0.00           H  
HETATM  102  H61 UNL     1      10.317   0.319  -2.773  1.00  0.00           H  
HETATM  103  H62 UNL     1      11.310   0.319  -0.457  1.00  0.00           H  
HETATM  104  H63 UNL     1       9.814   0.623   1.784  1.00  0.00           H  
HETATM  105  H64 UNL     1      10.485  -1.757   2.769  1.00  0.00           H  
HETATM  106  H65 UNL     1      11.481  -1.859   1.202  1.00  0.00           H  
HETATM  107  H66 UNL     1      11.690  -0.530   2.356  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   14   67
CONECT   14   15   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   18   73
CONECT   18   19   74
CONECT   19   20   75   76
CONECT   20   21   77   78
CONECT   21   22   23   79
CONECT   22   80
CONECT   23   24   25   81
CONECT   24   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36   36   40
CONECT   36   37  103
CONECT   37   38   39  104
CONECT   38  105  106  107
CONECT   39   40
CONECT   40   41   41
END

HMDB0029795
     RDKit          3D
Montecristin
107107  0  0  0  0  0  0  0  0999 V2000
   -9.4610    2.9473   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1083    2.9009   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3340    1.5829   -2.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1754    0.7204   -2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3770    0.1981   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2219   -0.6884   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389   -1.1794    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -0.0231    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -0.4277    2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -1.1703    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661   -0.4361    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.3513    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.8440    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.5033   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0089   -4.1056    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -4.0272    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -3.7567   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -2.5779    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.2649    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.1402    1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.1373    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.3979   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.2086    1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    1.3426    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    2.5279    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    3.6582    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.2437    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    2.7736   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    2.4098   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    1.8902   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    1.5165   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    0.3545   -2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0213   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    0.0398   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -0.3562    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323   -1.2417    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655   -0.9561    1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   -0.6318   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189   -0.8216   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9001    4.5019    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    4.1623    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    2.5200    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3369    1.7997   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    3.4471   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    2.6800   -3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6120    1.4262   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034   -0.5714   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3098    0.3191   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6898   -0.5298    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(11,12-Dihydroxy-15,19-dotriacontadienyl)-5-methyl-2(5H)-furanone, 9ci	HMDB

Chemical Formula

C₃₇H₆₆O₄

Average Molecular Weight

574.9175

Monoisotopic Molecular Weight

574.4961106

IUPAC Name

3-[(15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-[(15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dien-1-yl]-5-methyl-5H-furan-2-one

CAS Registry Number

185336-15-6

SMILES

CCCCCCCCCCCC\C=C/CC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-35(38)36(39)31-28-25-22-19-18-20-23-26-29-34-32-33(2)41-37(34)40/h14-15,21,24,32-33,35-36,38-39H,3-13,16-20,22-23,25-31H2,1-2H3/b15-14-,24-21-

InChI Key

ULFROYYCMRNCTL-ACNZRUBCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029795)
Cell membrane (HMDB: HMDB0029795)

Biofluid or Excreta

Urine (HMDB: HMDB0029795)

Cellular substructure

Extracellular (HMDB: HMDB0029795)
Membrane (HMDB: HMDB0029795)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029795)

Source

Endogenous

Endogenous (HMDB: HMDB0029795)

Plant

Plant (HMDB: HMDB0029795)

Animal

Animal (HMDB: HMDB0029795)

Exogenous

Food

Food (HMDB: HMDB0029795)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029795)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029795)

Cellular process

Cell signaling (HMDB: HMDB0029795)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029795)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029795)

Nutrient

Nutrient (HMDB: HMDB0029795)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029795)

Emulsifier (HMDB: HMDB0029795)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	62 - 65 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.3e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	9.95	ALOGPS
logP	11.94	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	177.92 m³·mol⁻¹	ChemAxon
Polarizability	74.9 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	251.24	31661259
DarkChem	[M-H]-	249.159	31661259
DeepCCS	[M+H]+	254.654	30932474
DeepCCS	[M-H]-	252.296	30932474
DeepCCS	[M-2H]-	286.042	30932474
DeepCCS	[M+Na]+	261.272	30932474
AllCCS	[M+H]+	255.0	32859911
AllCCS	[M+H-H2O]+	253.8	32859911
AllCCS	[M+NH4]+	256.1	32859911
AllCCS	[M+Na]+	256.4	32859911
AllCCS	[M-H]-	254.2	32859911
AllCCS	[M+Na-2H]-	260.3	32859911
AllCCS	[M+HCOO]-	267.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Montecristin	CCCCCCCCCCCC\C=C/CC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4642.9	Standard polar	33892256
Montecristin	CCCCCCCCCCCC\C=C/CC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4034.8	Standard non polar	33892256
Montecristin	CCCCCCCCCCCC\C=C/CC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4394.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Montecristin,1TMS,isomer #1	CCCCCCCCCCCC/C=C\CC/C=C\CCC(O[Si](C)(C)C)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4384.8	Semi standard non polar	33892256
Montecristin,1TMS,isomer #2	CCCCCCCCCCCC/C=C\CC/C=C\CCC(O)C(CCCCCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4386.5	Semi standard non polar	33892256
Montecristin,2TMS,isomer #1	CCCCCCCCCCCC/C=C\CC/C=C\CCC(O[Si](C)(C)C)C(CCCCCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4308.1	Semi standard non polar	33892256
Montecristin,1TBDMS,isomer #1	CCCCCCCCCCCC/C=C\CC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4607.7	Semi standard non polar	33892256
Montecristin,1TBDMS,isomer #2	CCCCCCCCCCCC/C=C\CC/C=C\CCC(O)C(CCCCCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4612.9	Semi standard non polar	33892256
Montecristin,2TBDMS,isomer #1	CCCCCCCCCCCC/C=C\CC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4772.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0089210000-78b87f032b44c1fc4fbf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (1 TMS) - 70eV, Positive	splash10-05rr-7169513000-12ba17a9a041e8ea9c80	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS ("Montecristin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montecristin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 10V, Positive-QTOF	splash10-004i-0010090000-a50fda4c9ca8cc240618	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 20V, Positive-QTOF	splash10-004r-1390130000-2f1575174594de1c6204	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 40V, Positive-QTOF	splash10-0fbi-2890220000-894121f4f2b222f24746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 10V, Negative-QTOF	splash10-00di-0010090000-a5c7d03870c3322dbaf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 20V, Negative-QTOF	splash10-0adi-1074090000-14fe17e54703b8c43bcc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 40V, Negative-QTOF	splash10-0pbi-4097020000-6a8b8b954734193c6358	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 10V, Positive-QTOF	splash10-052r-0011090000-bf11acdbeaabd75227c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 20V, Positive-QTOF	splash10-0a6r-1000090000-cc482cfc5b83845dec64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 40V, Positive-QTOF	splash10-0006-9102300000-8173ee0ca01a9fb97dc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 10V, Negative-QTOF	splash10-00di-0040090000-ff623053f81d71d9f19c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 20V, Negative-QTOF	splash10-00di-1062090000-e61559c2687c51b10a55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montecristin 40V, Negative-QTOF	splash10-009g-2983020000-db8f9852b2c3050c9b15	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001003

KNApSAcK ID

C00044239

Chemspider ID

29317786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Montecristin (HMDB0029795)

MOL for HMDB0029795 (Montecristin)

3D MOL for HMDB0029795 (Montecristin)

3D SDF for HMDB0029795 (Montecristin)

3D-SDF for HMDB0029795 (Montecristin)

PDB for HMDB0029795 (Montecristin)

3D PDB for HMDB0029795 (Montecristin)

SMILES for HMDB0029795 (Montecristin)

INCHI for HMDB0029795 (Montecristin)

Structure for HMDB0029795 (Montecristin)

3D Structure for HMDB0029795 (Montecristin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra