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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:54:48 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040385

Secondary Accession Numbers

HMDB40385

Metabolite Identification

Common Name

Neoacrimarine B

Description

Neoacrimarine B belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Neoacrimarine B has been detected, but not quantified in, citrus. This could make neoacrimarine b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoacrimarine B.

Structure

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

  Mrv0541 05061311482D          

 49 54  0  0  0  0            999 V2000
    6.4302    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 39  1  0  0  0  0
M  END

HMDB0040385
     RDKit          3D
Neoacrimarine B
 90 95  0  0  0  0  0  0  0  0999 V2000
    3.3745    4.9258   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    4.5923   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061311482D          

 49 54  0  0  0  0            999 V2000
    6.4302    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040385

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43)

> <INCHI_KEY>
LOTKMARBSZKWMQ-UHFFFAOYSA-N

> <FORMULA>
C39H41NO9

> <MOLECULAR_WEIGHT>
667.7441

> <EXACT_MASS>
667.278131915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04322045271246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
9.131517782

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.509280610907986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.328611491224698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.167991986206855

> <JCHEM_POLAR_SURFACE_AREA>
143.78

> <JCHEM_REFRACTIVITY>
187.4337

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040385
     RDKit          3D
Neoacrimarine B
 90 95  0  0  0  0  0  0  0  0999 V2000
    3.3745    4.9258   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    4.5923   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    3.5789    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    3.4869   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    3.9908    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    2.2297    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    2.0060   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    0.7335   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.4337   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.4145   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.8682   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -1.8332   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.5801    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.7031    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -3.3686    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -2.3363    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -3.7425    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3209   -0.2819    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0800    1.3150    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -3.1482   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -3.5705   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -3.9380   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -4.7846   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -2.4346   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.2535   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0522    0.0941    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1814    1.3371    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.5126    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.6787   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 35 83  1  0
 40 84  1  0
 41 85  1  0
 43 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
 48 90  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      12.003   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.773   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.128  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.151   0.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.141  -1.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.233   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.574   3.556   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   46                                                            
CONECT   10   47                                                            
CONECT   11    1   37                                                       
CONECT   12    2   38                                                       
CONECT   13   14   18                                                       
CONECT   14   13   22                                                       
CONECT   15   19   21                                                       
CONECT   16   23   24                                                       
CONECT   17   20   39                                                       
CONECT   18   13   29   31                                                  
CONECT   19   15   32   33                                                  
CONECT   20   17   25   26                                                  
CONECT   21   15   36   37                                                  
CONECT   22   14   34   41                                                  
CONECT   23   16   27   42                                                  
CONECT   24   16   25   46                                                  
CONECT   25   20   24   30                                                  
CONECT   26   20   32   35                                                  
CONECT   27   23   30   31                                                  
CONECT   28   33   35   38                                                  
CONECT   29   18   34   40                                                  
CONECT   30   25   27   40                                                  
CONECT   31   18   27   43                                                  
CONECT   32   19   26   44                                                  
CONECT   33   19   28   48                                                  
CONECT   34   22   29   47                                                  
CONECT   35   26   28   49                                                  
CONECT   36   21   45   48                                                  
CONECT   37    3    4   11   21                                             
CONECT   38    5    6   12   28                                             
CONECT   39    7    8   17   49                                             
CONECT   40   29   30                                                       
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   36                                                            
CONECT   46    9   24                                                       
CONECT   47   10   34                                                       
CONECT   48   33   36                                                       
CONECT   49   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0040385
HETATM    1  C1  UNL     1       3.375   4.926  -1.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.122   4.592  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.937   3.579   0.551  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.280   3.487  -0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.232   3.991   1.968  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.331   2.230   0.507  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.124   2.006  -0.132  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.601   0.734  -0.144  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.419   0.434  -0.750  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.300   1.415  -1.389  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.080  -0.868  -0.739  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.648  -1.833  -0.108  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.878  -1.580   0.535  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.594  -2.703   1.182  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.696  -3.369   2.204  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.921  -2.336   1.776  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.900  -3.742   0.125  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.519  -4.865   0.446  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.321  -0.282   0.495  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.460  -0.029   1.089  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.973   1.169   1.112  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.080   1.315   1.711  1.00  0.00           O  
HETATM   23  O4  UNL     1       0.187  -3.148  -0.079  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.966  -3.571  -0.762  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.719  -3.938  -2.209  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.512  -4.785  -0.009  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.009  -2.435  -0.774  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.344  -1.253  -1.370  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.220  -0.177  -1.806  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.505   0.056  -3.162  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.879  -0.810  -4.072  1.00  0.00           O  
HETATM   32  C27 UNL     1      -2.074  -0.691  -5.473  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.339   1.059  -3.597  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.935   1.887  -2.685  1.00  0.00           C  
HETATM   35  O6  UNL     1      -4.791   2.921  -3.053  1.00  0.00           O  
HETATM   36  C30 UNL     1      -3.683   1.693  -1.359  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.294   2.556  -0.440  1.00  0.00           C  
HETATM   38  O7  UNL     1      -5.045   3.460  -0.822  1.00  0.00           O  
HETATM   39  C32 UNL     1      -4.014   2.340   0.884  1.00  0.00           C  
HETATM   40  C33 UNL     1      -4.571   3.148   1.874  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.298   2.947   3.218  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.449   1.922   3.633  1.00  0.00           C  
HETATM   43  O8  UNL     1      -3.181   1.728   4.980  1.00  0.00           O  
HETATM   44  C36 UNL     1      -2.905   1.133   2.653  1.00  0.00           C  
HETATM   45  O9  UNL     1      -2.052   0.094   3.029  1.00  0.00           O  
HETATM   46  C37 UNL     1      -2.561  -1.206   3.292  1.00  0.00           C  
HETATM   47  C38 UNL     1      -3.181   1.337   1.297  1.00  0.00           C  
HETATM   48  N1  UNL     1      -2.597   0.513   0.411  1.00  0.00           N  
HETATM   49  C39 UNL     1      -2.838   0.679  -0.908  1.00  0.00           C  
HETATM   50  H1  UNL     1       4.169   4.496  -1.998  1.00  0.00           H  
HETATM   51  H2  UNL     1       2.773   5.679  -1.922  1.00  0.00           H  
HETATM   52  H3  UNL     1       2.314   5.074   0.371  1.00  0.00           H  
HETATM   53  H4  UNL     1       6.056   3.017   0.426  1.00  0.00           H  
HETATM   54  H5  UNL     1       5.080   2.875  -1.110  1.00  0.00           H  
HETATM   55  H6  UNL     1       5.617   4.496  -0.441  1.00  0.00           H  
HETATM   56  H7  UNL     1       3.573   4.839   2.318  1.00  0.00           H  
HETATM   57  H8  UNL     1       3.994   3.147   2.673  1.00  0.00           H  
HETATM   58  H9  UNL     1       5.293   4.255   2.087  1.00  0.00           H  
HETATM   59  H10 UNL     1       1.606   2.819  -0.609  1.00  0.00           H  
HETATM   60  H11 UNL     1      -0.099   2.366  -1.495  1.00  0.00           H  
HETATM   61  H12 UNL     1       0.929  -2.676   2.601  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.187  -4.209   1.733  1.00  0.00           H  
HETATM   63  H14 UNL     1       2.387  -3.709   3.035  1.00  0.00           H  
HETATM   64  H15 UNL     1       4.432  -3.282   2.158  1.00  0.00           H  
HETATM   65  H16 UNL     1       4.635  -1.944   1.027  1.00  0.00           H  
HETATM   66  H17 UNL     1       3.881  -1.638   2.624  1.00  0.00           H  
HETATM   67  H18 UNL     1       2.621  -3.598  -0.916  1.00  0.00           H  
HETATM   68  H19 UNL     1       3.756  -5.632  -0.276  1.00  0.00           H  
HETATM   69  H20 UNL     1       3.824  -5.077   1.483  1.00  0.00           H  
HETATM   70  H21 UNL     1      -1.599  -3.666  -2.856  1.00  0.00           H  
HETATM   71  H22 UNL     1       0.147  -3.371  -2.644  1.00  0.00           H  
HETATM   72  H23 UNL     1      -0.587  -5.028  -2.375  1.00  0.00           H  
HETATM   73  H24 UNL     1      -2.596  -4.929  -0.195  1.00  0.00           H  
HETATM   74  H25 UNL     1      -1.249  -4.649   1.049  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.934  -5.663  -0.424  1.00  0.00           H  
HETATM   76  H27 UNL     1      -2.829  -2.811  -1.431  1.00  0.00           H  
HETATM   77  H28 UNL     1      -2.398  -2.403   0.224  1.00  0.00           H  
HETATM   78  H29 UNL     1      -0.956  -1.701  -2.372  1.00  0.00           H  
HETATM   79  H30 UNL     1      -1.323  -1.297  -6.035  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.107  -0.993  -5.719  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.851   0.373  -5.778  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.513   1.180  -4.663  1.00  0.00           H  
HETATM   83  H34 UNL     1      -4.995   3.085  -4.033  1.00  0.00           H  
HETATM   84  H35 UNL     1      -5.233   3.942   1.529  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.731   3.572   3.964  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.553   2.278   5.717  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.260  -1.205   4.152  1.00  0.00           H  
HETATM   88  H39 UNL     1      -1.702  -1.847   3.568  1.00  0.00           H  
HETATM   89  H40 UNL     1      -3.061  -1.645   2.430  1.00  0.00           H  
HETATM   90  H41 UNL     1      -1.948  -0.248   0.718  1.00  0.00           H  
CONECT    1    2    2   50   51
CONECT    2    3   52
CONECT    3    4    5    6
CONECT    4   53   54   55
CONECT    5   56   57   58
CONECT    6    7    7   21
CONECT    7    8   59
CONECT    8    9    9   19
CONECT    9   10   11
CONECT   10   60
CONECT   11   12   12   28
CONECT   12   13   23
CONECT   13   14   19   19
CONECT   14   15   16   17
CONECT   15   61   62   63
CONECT   16   64   65   66
CONECT   17   18   18   67
CONECT   18   68   69
CONECT   19   20
CONECT   20   21
CONECT   21   22   22
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   70   71   72
CONECT   26   73   74   75
CONECT   27   28   76   77
CONECT   28   29   78
CONECT   29   30   30   49
CONECT   30   31   33
CONECT   31   32
CONECT   32   79   80   81
CONECT   33   34   34   82
CONECT   34   35   36
CONECT   35   83
CONECT   36   37   49   49
CONECT   37   38   38   39
CONECT   39   40   40   47
CONECT   40   41   84
CONECT   41   42   42   85
CONECT   42   43   44
CONECT   43   86
CONECT   44   45   47   47
CONECT   45   46
CONECT   46   87   88   89
CONECT   47   48
CONECT   48   49   90
END

HMDB0040385
     RDKit          3D
Neoacrimarine B
 90 95  0  0  0  0  0  0  0  0999 V2000
    3.3745    4.9258   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    4.5923   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    3.5789    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    3.4869   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    3.9908    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    2.2297    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    2.0060   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    0.7335   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.4337   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.4145   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.8682   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -1.8332   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.5801    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.7031    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -3.3686    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -2.3363    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -3.7425    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -4.8645    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -0.2819    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -0.0291    1.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    1.1689    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    1.3150    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -3.1482   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -3.5705   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -3.9380   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -4.7846   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -2.4346   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.2535   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -0.1767   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.0555   -3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.8097   -4.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.6914   -5.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    1.0595   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.8865   -2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    2.9215   -3.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.6930   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    2.5564   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    3.4599   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    2.3404    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    3.1475    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980    2.9472    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    1.9218    3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.7281    4.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    1.1334    2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.0941    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -1.2059    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.3371    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.5126    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.6787   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    4.4960   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    5.6786   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    5.0742    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    3.0172    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    2.8750   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    4.4958   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    4.8388    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    3.1472    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    4.2552    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    2.8189   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    2.3665   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -2.6765    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -4.2092    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -3.7091    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -3.2825    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.9443    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -1.6378    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -3.5981   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -5.6316   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -5.0765    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -3.6663   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -3.3712   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -5.0282   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -4.9285   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -4.6490    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -5.6633   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -2.8109   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -2.4033    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.7005   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.2965   -6.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.9930   -5.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.3725   -5.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    1.1802   -4.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    3.0845   -4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    3.9423    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    3.5721    3.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.2782    5.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.2054    4.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.8474    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -1.6453    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.2479    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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 48 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₄₁NO₉

Average Molecular Weight

667.7441

Monoisotopic Molecular Weight

667.278131915

IUPAC Name

1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-9,10-dihydroacridin-9-one

Traditional Name

1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-10H-acridin-9-one

CAS Registry Number

149301-47-3

SMILES

COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43)

InChI Key

LOTKMARBSZKWMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Pyranocoumarin
Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Dihydroquinolone
Chromane
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Lactone
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040385)
Cell membrane (HMDB: HMDB0040385)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040385)

Source

Exogenous

Exogenous (HMDB: HMDB0040385)

Food

Food (HMDB: HMDB0040385)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040385)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040385)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 243 °C	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	0.0025 g/L	ALOGPS
logP	6.59	ALOGPS
logP	9.13	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	143.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	187.43 m³·mol⁻¹	ChemAxon
Polarizability	72.04 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	257.271	30932474
DeepCCS	[M-H]-	255.376	30932474
DeepCCS	[M-2H]-	289.258	30932474
DeepCCS	[M+Na]+	263.136	30932474
AllCCS	[M+H]+	250.6	32859911
AllCCS	[M+H-H2O]+	249.4	32859911
AllCCS	[M+NH4]+	251.6	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	245.6	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine B	COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1	5139.4	Standard polar	33892256
Neoacrimarine B	COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1	4454.1	Standard non polar	33892256
Neoacrimarine B	COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1	5136.9	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 - Neoacrimarine B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine B GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-18	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 - Neoacrimarine B 10V, Positive-QTOF	splash10-0gb9-1001009000-bf0ddf328018c94169d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 20V, Positive-QTOF	splash10-0wor-1002019000-1793bb1651b6390161f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 40V, Positive-QTOF	splash10-0n29-6021029000-a72fbdc9b140730c6d30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 10V, Negative-QTOF	splash10-014i-0000009000-347ee1b009acdade3be7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 20V, Negative-QTOF	splash10-0g4s-0020029000-8db052b01cc56421d5f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 40V, Negative-QTOF	splash10-00vi-3020094000-a6b5bcdd089e7fff6198	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 10V, Positive-QTOF	splash10-014i-0000009000-6e1c8960994e0870c5f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 20V, Positive-QTOF	splash10-02tc-0000009000-edea370924c1b4799c1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 40V, Positive-QTOF	splash10-002u-1020096000-4588e9cd2bca6477728e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 10V, Negative-QTOF	splash10-014i-0000009000-36959bac1c517e33e4a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 20V, Negative-QTOF	splash10-01b9-0000009000-1cedb8cf1f795546c36c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine B 40V, Negative-QTOF	splash10-0089-0030093000-d77dc124abbcb96d47d6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020117

KNApSAcK ID

C00019981

Chemspider ID

35014939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102277789

PDB ID

Not Available

ChEBI ID

169364

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 Neoacrimarine B (HMDB0040385)

MOL for HMDB0040385 (Neoacrimarine B)

3D MOL for HMDB0040385 (Neoacrimarine B)

3D SDF for HMDB0040385 (Neoacrimarine B)

3D-SDF for HMDB0040385 (Neoacrimarine B)

PDB for HMDB0040385 (Neoacrimarine B)

3D PDB for HMDB0040385 (Neoacrimarine B)

SMILES for HMDB0040385 (Neoacrimarine B)

INCHI for HMDB0040385 (Neoacrimarine B)

Structure for HMDB0040385 (Neoacrimarine B)

3D Structure for HMDB0040385 (Neoacrimarine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra