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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:14:45 UTC

Update Date

2022-03-07 02:55:09 UTC

HMDB ID

HMDB0037003

Secondary Accession Numbers

HMDB37003

Metabolite Identification

Common Name

Cafamarine

Description

Cafamarine belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Cafamarine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cafamarine has been detected, but not quantified in, coffee and coffee products. This could make cafamarine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309302D          

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M  END

HMDB0037003
     RDKit          3D
Cafamarine
 72 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309302D          

 36 41  0  0  0  0            999 V2000
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 26 13  1  0  0  0  0
 27  9  1  0  0  0  0
 28 11  1  0  0  0  0
 29 16  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 26  1  0  0  0  0
 34  6  1  0  0  0  0
 34 22  1  0  0  0  0
 35 12  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037003

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2

> <INCHI_KEY>
TXMUQQBIIGAMBQ-UHFFFAOYSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.558

> <EXACT_MASS>
508.230847372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35594914141819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.3630469116666668

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.008374413770763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182918417554925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.770524920145853

> <JCHEM_POLAR_SURFACE_AREA>
170.05

> <JCHEM_REFRACTIVITY>
123.37059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037003
     RDKit          3D
Cafamarine
 72 77  0  0  0  0  0  0  0  0999 V2000
   -6.4066   -1.9212   -2.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.2240   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -1.4338   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.4108   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.9071    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1377    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    0.8925   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    2.0516    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.1817   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    0.9195   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.1677   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    0.1197   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.2304   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.4579   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.2536   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.6468    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.0085    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.0446    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.0366    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.6241    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.2280   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    0.4955   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    0.9626   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5569    1.2562   -1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -0.5704    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.4840   -0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -1.3112    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -0.4325    2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.7796    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.6920   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.6524    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090    0.8434    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    1.6036    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8914    0.9216    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -0.1852    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -0.2665   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3557   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -2.4368   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.9357    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -1.9810    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -0.7142    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805    1.1038   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.9754   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    2.0405    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.7827    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.8474   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.8685   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    2.1734   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    0.2602   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -1.5648   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.9734   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -2.2256   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.9602    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -0.1075   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.2256   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.2846    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.1376    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -1.0899   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    1.3928    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    0.1285   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    1.8054   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    1.5213   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.1046    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791   -1.7889   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.1856    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396    0.4257    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -2.3208    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -2.2912   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.3860    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.3576    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    2.5314    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    1.2299    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 16 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36  2  1  0
 15  4  1  0
 29 20  1  0
 36 32  2  0
 15 10  1  0
 31 10  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.624  -0.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.220  -0.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.508   4.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.835   3.866   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.951   4.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.232   3.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.950   2.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.204   0.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.453  10.871   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.635   3.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.665   0.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.447   4.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.767   1.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.786   2.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.246   2.763   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.743   0.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.343   9.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.896   1.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.882   9.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.678   8.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.935   6.917   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.535   1.393   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.395   6.886   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.025   2.862   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.455   1.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.296   2.871   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.290  12.220   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.414  -1.225   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.492  -1.274   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.626  10.932   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.218   8.295   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.731   5.598   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.122   2.272   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.046   1.689   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.349   5.538   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.401   8.205   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   18                                                       
CONECT    3    5   15                                                       
CONECT    4    6   14                                                       
CONECT    5    3   24                                                       
CONECT    6    4   34                                                       
CONECT    7   13   24                                                       
CONECT    8   16   25                                                       
CONECT    9   17   27                                                       
CONECT   10   24   26                                                       
CONECT   11   25   28                                                       
CONECT   12   26   35                                                       
CONECT   13    1    7   26                                                  
CONECT   14    4   15   22                                                  
CONECT   15    3   14   25                                                  
CONECT   16    8   22   29                                                  
CONECT   17    9   19   36                                                  
CONECT   18    2   24   25                                                  
CONECT   19   17   20   30                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   23   32                                                  
CONECT   22   14   16   34                                                  
CONECT   23   21   35   36                                                  
CONECT   24    5    7   10   18                                             
CONECT   25    8   11   15   18                                             
CONECT   26   10   12   13   33                                             
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   16                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   26                                                            
CONECT   34    6   22                                                       
CONECT   35   12   23                                                       
CONECT   36   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0037003
HETATM    1  O1  UNL     1      -6.407  -1.921  -2.018  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.777  -1.224  -1.172  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.336  -1.434  -1.069  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.668  -0.411  -0.135  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.863  -0.907   1.244  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.346  -0.138   2.257  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.400   0.893  -0.332  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.710   2.052   0.341  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.278   2.182  -0.024  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.505   0.920  -0.170  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.480   1.168  -1.294  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.573   0.120  -0.843  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.009  -1.230  -0.955  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.407  -1.458  -0.550  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.295  -0.254  -0.649  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.820   0.647   0.509  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.141   2.009   0.461  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.712  -0.045   1.441  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.038  -0.037   1.279  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.621  -0.624   0.188  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.285   0.228  -0.640  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.584   0.496  -0.423  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.202   0.963  -1.747  1.00  0.00           C  
HETATM   24  O6  UNL     1       7.557   1.256  -1.581  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.446  -0.570   0.119  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.853  -1.484  -0.877  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.782  -1.311   1.249  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.609  -0.432   2.320  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.451  -1.780   0.698  1.00  0.00           C  
HETATM   30  O9  UNL     1       4.732  -2.692  -0.321  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.647   0.652   1.033  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.809   0.843   0.076  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.692   1.604   0.804  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.891   0.922   0.765  1.00  0.00           C  
HETATM   35  O10 UNL     1      -7.766  -0.185   0.063  1.00  0.00           O  
HETATM   36  C26 UNL     1      -6.532  -0.267  -0.366  1.00  0.00           C  
HETATM   37  H1  UNL     1      -3.893  -1.356  -2.102  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.041  -2.437  -0.696  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.981  -0.936   1.420  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.562  -1.981   1.344  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.184  -0.714   3.043  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.381   1.104  -1.429  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.236   2.975  -0.009  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.879   2.040   1.456  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.778   2.783   0.792  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.181   2.847  -0.931  1.00  0.00           H  
HETATM   47  H11 UNL     1      -0.886   0.868  -2.270  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.076   2.173  -1.264  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.387   0.260  -1.589  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.141  -1.565  -2.026  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.622  -1.973  -0.381  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.859  -2.226  -1.250  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.471  -1.960   0.447  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.440  -0.108  -1.770  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.752   2.226  -0.283  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.436   0.285   2.496  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.381  -1.138   1.464  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.823  -1.090  -0.416  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.670   1.393   0.255  1.00  0.00           H  
HETATM   60  H24 UNL     1       6.165   0.128  -2.495  1.00  0.00           H  
HETATM   61  H25 UNL     1       5.648   1.805  -2.183  1.00  0.00           H  
HETATM   62  H26 UNL     1       7.674   1.521  -0.643  1.00  0.00           H  
HETATM   63  H27 UNL     1       7.374  -0.105   0.554  1.00  0.00           H  
HETATM   64  H28 UNL     1       7.779  -1.789  -0.667  1.00  0.00           H  
HETATM   65  H29 UNL     1       6.365  -2.186   1.550  1.00  0.00           H  
HETATM   66  H30 UNL     1       5.240   0.426   2.023  1.00  0.00           H  
HETATM   67  H31 UNL     1       3.850  -2.321   1.456  1.00  0.00           H  
HETATM   68  H32 UNL     1       4.662  -2.291  -1.222  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.736   1.386   1.834  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.751  -0.358   1.468  1.00  0.00           H  
HETATM   71  H35 UNL     1      -6.427   2.531   1.278  1.00  0.00           H  
HETATM   72  H36 UNL     1      -8.797   1.230   1.229  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4   37   38
CONECT    4    5    7   15
CONECT    5    6   39   40
CONECT    6   41
CONECT    7    8   32   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   15   31
CONECT   11   12   47   48
CONECT   12   13   16   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   54
CONECT   16   17   18   31
CONECT   17   55
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   21   29   58
CONECT   21   22
CONECT   22   23   25   59
CONECT   23   24   60   61
CONECT   24   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   29   65
CONECT   28   66
CONECT   29   30   67
CONECT   30   68
CONECT   31   69   70
CONECT   32   33   36   36
CONECT   33   34   34   71
CONECT   34   35   72
CONECT   35   36
END

HMDB0037003
     RDKit          3D
Cafamarine
 72 77  0  0  0  0  0  0  0  0999 V2000
   -6.4066   -1.9212   -2.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.2240   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -1.4338   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.4108   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.9071    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1377    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    0.8925   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    2.0516    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.1817   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    0.9195   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.1677   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    0.1197   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.2304   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.4579   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.2536   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.6468    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.0085    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.0446    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.0366    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.6241    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.2280   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    0.4955   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    0.9626   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5569    1.2562   -1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -0.5704    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.4840   -0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -1.3112    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -0.4325    2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.7796    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.6920   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.6524    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090    0.8434    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    1.6036    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8914    0.9216    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -0.1852    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -0.2665   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3557   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -2.4368   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.9357    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -1.9810    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -0.7142    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805    1.1038   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.9754   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    2.0405    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.7827    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.8474   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.8685   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    2.1734   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    0.2602   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -1.5648   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.9734   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -2.2256   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.9602    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -0.1075   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.2256   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.2846    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.1376    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -1.0899   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    1.3928    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    0.1285   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    1.8054   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    1.5213   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.1046    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791   -1.7889   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.1856    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396    0.4257    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -2.3208    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -2.2912   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.3860    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.3576    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    2.5314    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    1.2299    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 16 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36  2  1  0
 15  4  1  0
 29 20  1  0
 36 32  2  0
 15 10  1  0
 31 10  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Atropic acid, 2-(diethylamino)ethyl ester hydrochloride	HMDB

Chemical Formula

C₂₆H₃₆O₁₀

Average Molecular Weight

508.558

Monoisotopic Molecular Weight

508.230847372

IUPAC Name

17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

Traditional Name

17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

CAS Registry Number

42612-19-1

SMILES

OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2

InChI Key

TXMUQQBIIGAMBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzofuran
Aryl ketone
Aryl alkyl ketone
Monosaccharide
Oxane
Heteroaromatic compound
Furan
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Polyol
Acetal
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037003)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037003)

Source

Endogenous

Endogenous (HMDB: HMDB0037003)

Plant

Coffea (HMDB: HMDB0037003)

Exogenous

Food

Food (HMDB: HMDB0037003)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037003)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037003)

Nutrient

Nutrient (HMDB: HMDB0037003)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037003)

Emulsifier (HMDB: HMDB0037003)

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
Water Solubility	2.15 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-1.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.37 m³·mol⁻¹	ChemAxon
Polarizability	52.36 Å³	ChemAxon
Number of Rings	6	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]+	214.9	31661259
DarkChem	[M-H]-	206.143	31661259
DeepCCS	[M-2H]-	242.205	30932474
DeepCCS	[M+Na]+	217.732	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.4	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.6	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	212.1	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cafamarine	OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O	2928.4	Standard polar	33892256
Cafamarine	OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O	4129.1	Standard non polar	33892256
Cafamarine	OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O	4579.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cafamarine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O	4541.2	Semi standard non polar	33892256
Cafamarine,1TMS,isomer #2	C[Si](C)(C)OC1(COC2OC(CO)C(O)C(O)C2O)CC23CCC4C5=C(OC=C5)C(=O)CC4(CO)C2CCC1C3	4540.6	Semi standard non polar	33892256
Cafamarine,1TMS,isomer #3	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O)C1O)C3	4518.0	Semi standard non polar	33892256
Cafamarine,1TMS,isomer #4	C[Si](C)(C)OC1C(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O	4494.1	Semi standard non polar	33892256
Cafamarine,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C1O	4492.4	Semi standard non polar	33892256
Cafamarine,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O	4510.9	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O	4503.0	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #10	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3	4427.8	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #11	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3	4402.9	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #12	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3	4405.3	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C1O	4422.5	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #14	C[Si](C)(C)OC1C(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O[Si](C)(C)C	4444.6	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O[Si](C)(C)C	4420.7	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O)C1O	4465.8	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O	4460.2	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O	4460.1	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C	4480.4	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O	4461.6	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C1O	4436.9	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #8	C[Si](C)(C)OC1C(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O	4444.9	Semi standard non polar	33892256
Cafamarine,2TMS,isomer #9	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C)C3	4451.9	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O)C1O	4395.1	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4408.7	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #11	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3	4359.5	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C1O	4364.1	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O[Si](C)(C)C	4357.6	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #14	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3	4325.1	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #15	C[Si](C)(C)OC1C(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O[Si](C)(C)C	4378.9	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #16	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3	4325.6	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #17	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3	4315.0	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #18	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3	4315.8	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #19	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3	4336.1	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O	4402.6	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4396.4	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O	4387.4	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C	4422.4	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O	4352.7	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O	4350.8	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C	4376.5	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4411.9	Semi standard non polar	33892256
Cafamarine,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4400.7	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O	4285.7	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4379.0	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #11	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3	4256.2	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #12	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3	4251.4	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4327.7	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #14	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3	4268.0	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #15	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3	4274.5	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O	4286.0	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C	4317.5	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4352.4	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4334.7	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4350.7	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4307.7	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4285.3	Semi standard non polar	33892256
Cafamarine,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4304.4	Semi standard non polar	33892256
Cafamarine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4258.2	Semi standard non polar	33892256
Cafamarine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4249.5	Semi standard non polar	33892256
Cafamarine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4255.8	Semi standard non polar	33892256
Cafamarine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4335.5	Semi standard non polar	33892256
Cafamarine,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C)C3CCC2C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4280.7	Semi standard non polar	33892256
Cafamarine,5TMS,isomer #6	C[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3	4219.1	Semi standard non polar	33892256
Cafamarine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O	4762.2	Semi standard non polar	33892256
Cafamarine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(COC2OC(CO)C(O)C(O)C2O)CC23CCC4C5=C(OC=C5)C(=O)CC4(CO)C2CCC1C3	4781.0	Semi standard non polar	33892256
Cafamarine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O)C1O)C3	4736.0	Semi standard non polar	33892256
Cafamarine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O	4746.0	Semi standard non polar	33892256
Cafamarine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C1O	4741.4	Semi standard non polar	33892256
Cafamarine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O	4758.2	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O	4936.8	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3	4876.9	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3	4850.3	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3	4849.3	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C1O	4897.2	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4921.8	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O[Si](C)(C)C(C)(C)C	4897.5	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C(C)(C)C)C3CCC2C4)C(O)C(O)C1O	4884.6	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4906.3	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4910.1	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4927.5	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O	4934.2	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C1O	4902.3	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O	4906.8	Semi standard non polar	33892256
Cafamarine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3	4883.6	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C(C)(C)C)C3CCC2C4)C(O)C(O)C1O	5018.4	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5062.1	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3	5000.1	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C1O	5026.9	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C1O[Si](C)(C)C(C)(C)C	5023.7	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)(O[Si](C)(C)C(C)(C)C)C3	4969.3	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5043.8	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3	4971.5	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C3	4957.6	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C3	4955.4	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC12CC(=O)C3=C(C=CO3)C1CCC13CC(CCC12)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3	4975.0	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5045.4	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5048.2	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5049.7	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O[Si](C)(C)C(C)(C)C)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5070.2	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C(C)(C)C)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4978.2	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C(C)(C)C)C3CCC2C4)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4994.7	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO[Si](C)(C)C(C)(C)C)C3CCC2C4)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5009.9	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5065.6	Semi standard non polar	33892256
Cafamarine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC2(O)CC34CCC5C6=C(OC=C6)C(=O)CC5(CO)C3CCC2C4)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5046.6	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 - Cafamarine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-3602900000-98bfbb16bf032849c997	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cafamarine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4544109000-2a3d4a7dd2a4031cc6b5	2017-10-06	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 - Cafamarine 10V, Positive-QTOF	splash10-052f-0105930000-27f5229229178fcdea75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 20V, Positive-QTOF	splash10-004j-0209500000-86c6e41bc72c6dbe4045	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 40V, Positive-QTOF	splash10-03fu-4729100000-910a29dc947e14b28f3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 10V, Negative-QTOF	splash10-0a6r-4606590000-0dfcf2e8b7ff1b8f8351	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 20V, Negative-QTOF	splash10-06vi-6917810000-0411e5b23bec52cc6f02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 40V, Negative-QTOF	splash10-052g-9114000000-db3835ed54943159462c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 10V, Positive-QTOF	splash10-0a4i-0004390000-4b60c4041115385f0936	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 20V, Positive-QTOF	splash10-08i4-0319120000-4b6108d30a765f116c83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 40V, Positive-QTOF	splash10-0a6r-7924110000-a3570c88dff6753c15e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 10V, Negative-QTOF	splash10-0a4i-0002190000-2a0d39d35763bb9b219c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 20V, Negative-QTOF	splash10-0pb9-3808940000-933b6d8638be5aad3641	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cafamarine 40V, Negative-QTOF	splash10-0006-9123100000-2bb2412fa24c9fbaae7e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015978

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752127

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cafamarine (HMDB0037003)

MOL for HMDB0037003 (Cafamarine)

3D MOL for HMDB0037003 (Cafamarine)

3D SDF for HMDB0037003 (Cafamarine)

3D-SDF for HMDB0037003 (Cafamarine)

PDB for HMDB0037003 (Cafamarine)

3D PDB for HMDB0037003 (Cafamarine)

SMILES for HMDB0037003 (Cafamarine)

INCHI for HMDB0037003 (Cafamarine)

Structure for HMDB0037003 (Cafamarine)

3D Structure for HMDB0037003 (Cafamarine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra