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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:42:41 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034787

Secondary Accession Numbers

HMDB34787

Metabolite Identification

Common Name

Neoacrimarine J

Description

Neoacrimarine J 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 J has been detected, but not quantified in, citrus. This could make neoacrimarine J a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoacrimarine J.

Structure

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


  Mrv0541 05061308042D          

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M  END

HMDB0034787
     RDKit          3D
Neoacrimarine J
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M  END


  Mrv0541 05061308042D          

 38 43  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034787

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H23NO9/c1-28(2)27(34)26(21-18(38-28)8-4-12-5-9-19(32)36-24(12)21)37-25-16(30)7-6-14-22(25)29-15-10-13(35-3)11-17(31)20(15)23(14)33/h4-11,26-27,30-31,34H,1-3H3,(H,29,33)

> <INCHI_KEY>
LCGFAZIBUURPDA-UHFFFAOYSA-N

> <FORMULA>
C28H23NO9

> <MOLECULAR_WEIGHT>
517.4835

> <EXACT_MASS>
517.137281339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82928355581039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.258780166666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.105656907220528

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.421697797160755

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7488214272777833

> <JCHEM_POLAR_SURFACE_AREA>
143.78

> <JCHEM_REFRACTIVITY>
135.23699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034787
     RDKit          3D
Neoacrimarine J
 61 66  0  0  0  0  0  0  0  0999 V2000
    6.7415    2.9287   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    2.7972   -1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.5380   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    0.4487   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.8090   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.8681   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.8957   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -2.1050    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -3.1697    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -2.1796    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -3.3905    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -3.5149    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -2.3780    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -2.5138    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.1694    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -0.0563    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.5403    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -0.0478    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.6061    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    0.0229    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -1.1686    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -1.7766   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -2.9810   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.5762   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.9736   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -3.4969   -2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -1.8520   -1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.2626   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.8050    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    2.7035    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.9528    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    3.1826   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.0206    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    2.3356    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.0446    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.1498    0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.2297    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.4304   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    2.3833   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653    2.5732   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    4.0183   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    0.4871   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -2.7981   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -4.2506    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -4.4605    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.7755    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    0.1788   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.5252    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432   -1.6157   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -3.3878   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -4.5072   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.6431    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.5049    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    4.6121    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    2.8701   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    4.2715   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    2.6683   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    2.5090   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.7559    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.9949    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    2.3379   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 15 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
 37  7  1  0
 35 10  1  0
 33 17  1  0
 28 18  2  0
 28 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
 38 61  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      14.008  -4.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.008  -2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.818 -13.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208  -1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.898  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.058 -10.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.828  -9.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748  -1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.898 -10.518   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.898 -13.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.128 -11.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.518 -10.518   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.438 -10.518   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.058  -7.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.438 -13.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.518  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.208 -11.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748  -9.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748 -11.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.518  -7.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.518  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.058  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.828  -3.850   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.208  -9.185   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      12.828  -6.517   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.208 -14.519   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.128  -6.517   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.518 -13.186   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.465  -5.810   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.588 -11.852   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.438  -5.184   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.748  -6.517   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.058  -2.516   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   35                                                            
CONECT    4    8   12                                                       
CONECT    5    9   12                                                       
CONECT    6    7   14                                                       
CONECT    7    6   16                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10   13   15                                                       
CONECT   11   13   17                                                       
CONECT   12    4    5   24                                                  
CONECT   13   10   11   35                                                  
CONECT   14    6   22   23                                                  
CONECT   15   10   20   29                                                  
CONECT   16    7   25   30                                                  
CONECT   17   11   20   31                                                  
CONECT   18    8   21   38                                                  
CONECT   19    9   32   36                                                  
CONECT   20   15   17   23                                                  
CONECT   21   18   24   26                                                  
CONECT   22   14   25   29                                                  
CONECT   23   14   20   33                                                  
CONECT   24   12   21   36                                                  
CONECT   25   16   22   37                                                  
CONECT   26   21   27   37                                                  
CONECT   27   26   28   34                                                  
CONECT   28    1    2   27   38                                             
CONECT   29   15   22                                                       
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   23                                                            
CONECT   34   27                                                            
CONECT   35    3   13                                                       
CONECT   36   19   24                                                       
CONECT   37   25   26                                                       
CONECT   38   18   28                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0034787
HETATM    1  C1  UNL     1       6.742   2.929  -1.700  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.432   2.797  -1.214  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.945   1.538  -0.823  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.748   0.449  -0.919  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.262  -0.809  -0.529  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.118  -1.868  -0.648  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.966  -0.896  -0.055  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.474  -2.105   0.329  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.149  -3.170   0.274  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.160  -2.180   0.807  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.634  -3.391   1.199  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.350  -3.515   1.672  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.463  -2.378   1.764  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.762  -2.514   2.252  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.067  -1.169   1.369  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.725  -0.056   1.449  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.471   0.540   0.382  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.833  -0.048   0.232  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.888   0.606   0.815  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.149   0.023   0.711  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.377  -1.169   0.053  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.266  -1.777  -0.516  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.427  -2.981  -1.198  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.325  -3.576  -1.761  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.111  -2.974  -1.636  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.078  -3.497  -2.143  1.00  0.00           O  
HETATM   27  O7  UNL     1      -1.956  -1.852  -1.001  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.996  -1.263  -0.454  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.634   1.805   1.464  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.769   2.704   0.755  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.527   3.953   1.587  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.401   3.183  -0.532  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.463   2.021   0.536  1.00  0.00           C  
HETATM   34  O9  UNL     1      -0.691   2.336   1.696  1.00  0.00           O  
HETATM   35  C26 UNL     1       1.384  -1.045   0.884  1.00  0.00           C  
HETATM   36  N1  UNL     1       1.873   0.150   0.504  1.00  0.00           N  
HETATM   37  C27 UNL     1       3.132   0.230   0.045  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.669   1.430  -0.353  1.00  0.00           C  
HETATM   39  H1  UNL     1       7.497   2.383  -1.084  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.865   2.573  -2.738  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.026   4.018  -1.668  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.764   0.487  -1.285  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.099  -2.798  -0.480  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.283  -4.251   1.117  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.050  -4.460   1.975  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.388  -1.775   2.378  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.923   0.179  -0.553  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.999   0.525   1.171  1.00  0.00           H  
HETATM   49  H11 UNL     1      -6.343  -1.616  -0.026  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.419  -3.388  -1.250  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.455  -4.507  -2.287  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.323   3.643   2.622  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.702   4.505   1.117  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.430   4.612   1.511  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.484   2.870  -0.547  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.390   4.271  -0.651  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.952   2.668  -1.416  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.869   2.509  -0.296  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.979   1.756   2.459  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.303   0.995   0.555  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.072   2.338  -0.300  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   42
CONECT    5    6    7    7
CONECT    6   43
CONECT    7    8   37
CONECT    8    9    9   10
CONECT   10   11   11   35
CONECT   11   12   44
CONECT   12   13   13   45
CONECT   13   14   15
CONECT   14   46
CONECT   15   16   35   35
CONECT   16   17
CONECT   17   18   33   47
CONECT   18   19   28   28
CONECT   19   20   20   29
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23   28
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   27
CONECT   27   28
CONECT   29   30
CONECT   30   31   32   33
CONECT   31   52   53   54
CONECT   32   55   56   57
CONECT   33   34   58
CONECT   34   59
CONECT   35   36
CONECT   36   37   60
CONECT   37   38   38
CONECT   38   61
END

HMDB0034787
     RDKit          3D
Neoacrimarine J
 61 66  0  0  0  0  0  0  0  0999 V2000
    6.7415    2.9287   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    2.7972   -1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.5380   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    0.4487   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.8090   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.8681   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.8957   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -2.1050    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -3.1697    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -2.1796    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -3.3905    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -3.5149    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -2.3780    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -2.5138    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.1694    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -0.0563    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.5403    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -0.0478    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.6061    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    0.0229    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -1.1686    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -1.7766   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -2.9810   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.5762   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.9736   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -3.4969   -2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -1.8520   -1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.2626   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.8050    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    2.7035    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.9528    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    3.1826   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.0206    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    2.3356    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.0446    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.1498    0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.2297    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.4304   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    2.3833   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653    2.5732   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    4.0183   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    0.4871   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -2.7981   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -4.2506    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -4.4605    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.7755    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    0.1788   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.5252    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432   -1.6157   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -3.3878   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -4.5072   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.6431    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.5049    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    4.6121    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    2.8701   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    4.2715   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    2.6683   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    2.5090   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.7559    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.9949    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    2.3379   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 15 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
 37  7  1  0
 35 10  1  0
 33 17  1  0
 28 18  2  0
 28 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
 38 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Neoacrimarine-J	HMDB

Chemical Formula

C₂₈H₂₃NO₉

Average Molecular Weight

517.4835

Monoisotopic Molecular Weight

517.137281339

IUPAC Name

1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-9,10-dihydroacridin-9-one

Traditional Name

1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10H-acridin-9-one

CAS Registry Number

217199-08-1

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1

InChI Identifier

InChI=1S/C28H23NO9/c1-28(2)27(34)26(21-18(38-28)8-4-12-5-9-19(32)36-24(12)21)37-25-16(30)7-6-14-22(25)29-15-10-13(35-3)11-17(31)20(15)23(14)33/h4-11,26-27,30-31,34H,1-3H3,(H,29,33)

InChI Key

LCGFAZIBUURPDA-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
Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Dihydroquinolone
Chromane
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyridine
Pyran
Vinylogous acid
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Lactone
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen 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

Cell membrane (HMDB: HMDB0034787)

Cellular substructure

Membrane (HMDB: HMDB0034787)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034787)

Source

Exogenous

Food

Food (HMDB: HMDB0034787)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0034787)

Not Available

Nutrient (HMDB: HMDB0034787)

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	0.034 g/L	ALOGPS
logP	4.45	ALOGPS
logP	5.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3.7	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	3	ChemAxon
Refractivity	135.24 m³·mol⁻¹	ChemAxon
Polarizability	50.83 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
DeepCCS	[M+H]+	218.345	30932474
DeepCCS	[M-H]-	216.449	30932474
DeepCCS	[M-2H]-	249.689	30932474
DeepCCS	[M+Na]+	224.193	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	221.5	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	216.1	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine J	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1	5650.5	Standard polar	33892256
Neoacrimarine J	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1	4183.8	Standard non polar	33892256
Neoacrimarine J	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1	4923.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine J,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4800.7	Semi standard non polar	33892256
Neoacrimarine J,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3[NH]C2=C1	4774.8	Semi standard non polar	33892256
Neoacrimarine J,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4775.9	Semi standard non polar	33892256
Neoacrimarine J,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C)C2=C1	4875.2	Semi standard non polar	33892256
Neoacrimarine J,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4631.3	Semi standard non polar	33892256
Neoacrimarine J,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3[NH]C2=C1	4637.1	Semi standard non polar	33892256
Neoacrimarine J,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C)C2=C1	4722.5	Semi standard non polar	33892256
Neoacrimarine J,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3[NH]C2=C1	4593.3	Semi standard non polar	33892256
Neoacrimarine J,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4671.7	Semi standard non polar	33892256
Neoacrimarine J,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C)C2=C1	4664.7	Semi standard non polar	33892256
Neoacrimarine J,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3[NH]C2=C1	4462.1	Semi standard non polar	33892256
Neoacrimarine J,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C)C2=C1	4569.4	Semi standard non polar	33892256
Neoacrimarine J,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4551.3	Semi standard non polar	33892256
Neoacrimarine J,3TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4521.1	Semi standard non polar	33892256
Neoacrimarine J,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4447.5	Semi standard non polar	33892256
Neoacrimarine J,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4355.4	Standard non polar	33892256
Neoacrimarine J,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4972.4	Semi standard non polar	33892256
Neoacrimarine J,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3[NH]C2=C1	4957.8	Semi standard non polar	33892256
Neoacrimarine J,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4935.7	Semi standard non polar	33892256
Neoacrimarine J,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C(C)(C)C)C2=C1	4937.6	Semi standard non polar	33892256
Neoacrimarine J,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	5010.0	Semi standard non polar	33892256
Neoacrimarine J,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3[NH]C2=C1	5031.8	Semi standard non polar	33892256
Neoacrimarine J,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C(C)(C)C)C2=C1	5068.7	Semi standard non polar	33892256
Neoacrimarine J,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3[NH]C2=C1	4987.4	Semi standard non polar	33892256
Neoacrimarine J,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3N([Si](C)(C)C(C)(C)C)C2=C1	5034.3	Semi standard non polar	33892256
Neoacrimarine J,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C(C)(C)C)C2=C1	4999.9	Semi standard non polar	33892256
Neoacrimarine J,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3[NH]C2=C1	5069.7	Semi standard non polar	33892256
Neoacrimarine J,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C(C)(C)C)C2=C1	5124.9	Semi standard non polar	33892256
Neoacrimarine J,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3N([Si](C)(C)C(C)(C)C)C2=C1	5139.3	Semi standard non polar	33892256
Neoacrimarine J,3TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3N([Si](C)(C)C(C)(C)C)C2=C1	5096.7	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 J GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-0050910000-aeb55b9de1f42b6a4346	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (2 TMS) - 70eV, Positive	splash10-0udj-1040439000-9174e2d9eb65dba3a2d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine J GC-MS ("Neoacrimarine J,1TMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	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 J 10V, Positive-QTOF	splash10-014i-0000190000-cc043a3e6a1d06967cf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 20V, Positive-QTOF	splash10-00kb-1020960000-4ffe5811c819fe4792b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 40V, Positive-QTOF	splash10-056s-0490100000-72f98b3c106403a4df91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 10V, Negative-QTOF	splash10-014i-0010490000-d8a852a34ffd9fa979a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 20V, Negative-QTOF	splash10-0gi3-1030940000-6edb04aa4e5c69f4da02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 40V, Negative-QTOF	splash10-0a4l-1190000000-7c20041ab77610a138db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 10V, Positive-QTOF	splash10-014i-0000090000-d07950660615b73645a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 20V, Positive-QTOF	splash10-01di-0090360000-c97ac671bbd479bb4bb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 40V, Positive-QTOF	splash10-046u-2981540000-d8b8129a186746c70699	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 10V, Negative-QTOF	splash10-014i-0000090000-e7b4d088b1b63985642c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 20V, Negative-QTOF	splash10-0gb9-0020690000-0011cdc8f1f2a5f052d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine J 40V, Negative-QTOF	splash10-0a4l-0190500000-eac1b4a0f072fcd1ade2	2021-09-22	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

FDB013344

KNApSAcK ID

C00024220

Chemspider ID

8681460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10506059

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 Neoacrimarine J (HMDB0034787)

MOL for HMDB0034787 (Neoacrimarine J)

3D MOL for HMDB0034787 (Neoacrimarine J)

3D SDF for HMDB0034787 (Neoacrimarine J)

3D-SDF for HMDB0034787 (Neoacrimarine J)

PDB for HMDB0034787 (Neoacrimarine J)

3D PDB for HMDB0034787 (Neoacrimarine J)

SMILES for HMDB0034787 (Neoacrimarine J)

INCHI for HMDB0034787 (Neoacrimarine J)

Structure for HMDB0034787 (Neoacrimarine J)

3D Structure for HMDB0034787 (Neoacrimarine J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra