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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:42:45 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034788

Secondary Accession Numbers

HMDB34788

Metabolite Identification

Common Name

Neoacrimarine I

Description

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

Structure

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

  Mrv0541 05061308042D          

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M  END

HMDB0034788
     RDKit          3D
Neoacrimarine I
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M  END

  Mrv0541 05061308042D          

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 36  4  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 18  1  0  0  0  0
 39 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034788

> <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(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H25NO9/c1-29(2)28(34)27(22-18(39-29)8-5-13-6-10-20(32)37-25(13)22)38-26-19(36-4)9-7-15-23(26)30-16-11-14(35-3)12-17(31)21(16)24(15)33/h5-12,27-28,31,34H,1-4H3,(H,30,33)

> <INCHI_KEY>
MHUAXBOYNZWGTG-UHFFFAOYSA-N

> <FORMULA>
C29H25NO9

> <MOLECULAR_WEIGHT>
531.5101

> <EXACT_MASS>
531.152931403

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.88088085135628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-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)-3,6-dimethoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.4046742226666655

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.822125322663503

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.051206219644301

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748821532251525

> <JCHEM_POLAR_SURFACE_AREA>
132.78000000000003

> <JCHEM_REFRACTIVITY>
139.71929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-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)-3,6-dimethoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034788
     RDKit          3D
Neoacrimarine I
 64 69  0  0  0  0  0  0  0  0999 V2000
    6.4089    2.6648    3.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    2.4087    2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    1.4519    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    0.6720    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -0.3062    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -1.0505   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.4424   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3681   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -2.1256   -1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.4828   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -2.4257   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.5606   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.7491   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.9288   -2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.8754   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.8034   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -0.0247   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -0.2715    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    0.1422   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.0980    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    0.2283    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    0.7907   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    1.0326   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    1.5955   -2.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    1.8045   -3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.4553   -3.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    1.6735   -4.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.9235   -2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.7012   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.6732    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -0.1432    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.9346    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.2028    3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.4334    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.7928    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.6798   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.2109    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.3449    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.3056    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    3.1396    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    1.7921    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004    3.3981    4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.7674    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786   -1.7545   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -3.0458   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -3.3061   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -2.7195   -3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -3.9229   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.7427   -4.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.3517    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588    0.0352    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623    1.0453   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    1.8498   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    2.2397   -4.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.8979    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.5939    3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.0604    4.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.1632    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -2.2045    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.0115    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.1965    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    2.0811    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.8476    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    1.9230    1.8374 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 16 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39  3  1  0
 38  7  1  0
 36 10  1  0
 34 18  1  0
 29 19  2  0
 29 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
 39 64  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      14.368  -6.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208  -1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.898  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.058 -10.518   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      12.828  -9.185   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.898 -10.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.898 -13.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.128 -11.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.518 -10.518   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.438 -10.518   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      12.058  -7.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.208 -11.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748  -9.185   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.748 -11.852   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.518  -7.851   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.518  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.058  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.828  -3.850   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.208  -9.185   0.000  0.00  0.00           N+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      12.828  -6.517   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.438  -5.184   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.748  -6.517   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.058  -2.516   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5    8   13                                                       
CONECT    6   10   13                                                       
CONECT    7    9   15                                                       
CONECT    8    5   18                                                       
CONECT    9    7   19                                                       
CONECT   10    6   20                                                       
CONECT   11   14   16                                                       
CONECT   12   14   17                                                       
CONECT   13    5    6   25                                                  
CONECT   14   11   12   35                                                  
CONECT   15    7   23   24                                                  
CONECT   16   11   21   30                                                  
CONECT   17   12   21   31                                                  
CONECT   18    8   22   39                                                  
CONECT   19    9   26   36                                                  
CONECT   20   10   32   37                                                  
CONECT   21   16   17   24                                                  
CONECT   22   18   25   27                                                  
CONECT   23   15   26   30                                                  
CONECT   24   15   21   33                                                  
CONECT   25   13   22   37                                                  
CONECT   26   19   23   38                                                  
CONECT   27   22   28   38                                                  
CONECT   28   27   29   34                                                  
CONECT   29    1    2   28   39                                             
CONECT   30   16   23                                                       
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   28                                                            
CONECT   35    3   14                                                       
CONECT   36    4   19                                                       
CONECT   37   20   25                                                       
CONECT   38   26   27                                                       
CONECT   39   18   29                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0034788
HETATM    1  C1  UNL     1       6.409   2.665   3.337  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.141   2.409   2.817  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.850   1.452   1.865  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.860   0.672   1.367  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.550  -0.306   0.391  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.568  -1.051  -0.073  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.252  -0.442  -0.024  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.884  -1.368  -0.965  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.747  -2.126  -1.476  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.560  -1.483  -1.366  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.262  -2.426  -2.328  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.974  -2.561  -2.759  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.014  -1.749  -2.222  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.281  -1.929  -2.688  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.640  -2.875  -3.667  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.248  -0.803  -1.265  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.732  -0.025  -0.760  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.627  -0.272   0.251  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.984   0.142  -0.195  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.987  -0.098   0.738  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.268   0.228   0.430  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.544   0.791  -0.800  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.557   1.033  -1.728  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.831   1.595  -2.954  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.782   1.805  -3.822  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.475   1.455  -3.470  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.565   1.673  -4.309  1.00  0.00           O  
HETATM   28  O7  UNL     1      -2.257   0.923  -2.297  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.226   0.701  -1.427  1.00  0.00           C  
HETATM   30  O8  UNL     1      -3.568  -0.673   1.957  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.392  -0.143   2.599  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.892   0.935   3.538  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.717  -1.203   3.428  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.413   0.433   1.569  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.549   1.793   1.428  1.00  0.00           O  
HETATM   36  C27 UNL     1       1.556  -0.680  -0.843  1.00  0.00           C  
HETATM   37  N1  UNL     1       1.948   0.211   0.069  1.00  0.00           N  
HETATM   38  C28 UNL     1       3.222   0.345   0.476  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.551   1.306   1.440  1.00  0.00           C  
HETATM   40  H1  UNL     1       7.099   3.140   2.589  1.00  0.00           H  
HETATM   41  H2  UNL     1       6.933   1.792   3.739  1.00  0.00           H  
HETATM   42  H3  UNL     1       6.300   3.398   4.167  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.889   0.767   1.684  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.679  -1.755  -0.701  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.069  -3.046  -2.724  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.770  -3.306  -3.513  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.718  -2.720  -3.919  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.498  -3.923  -3.324  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.065  -2.743  -4.601  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.703  -1.352   0.537  1.00  0.00           H  
HETATM   51  H12 UNL     1      -6.059   0.035   1.171  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.562   1.045  -1.034  1.00  0.00           H  
HETATM   53  H14 UNL     1      -5.846   1.850  -3.188  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.933   2.240  -4.791  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.084   1.898   3.013  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.862   0.594   3.946  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.187   1.060   4.387  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.094  -1.163   4.482  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.969  -2.204   3.030  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.633  -1.012   3.461  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.397   0.196   1.957  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.398   2.081   1.060  1.00  0.00           H  
HETATM   63  H24 UNL     1       1.226   0.848   0.474  1.00  0.00           H  
HETATM   64  H25 UNL     1       2.762   1.923   1.837  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   43
CONECT    5    6    7    7
CONECT    6   44
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11   11   36
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   16
CONECT   14   15
CONECT   15   47   48   49
CONECT   16   17   36   36
CONECT   17   18
CONECT   18   19   34   50
CONECT   19   20   29   29
CONECT   20   21   21   30
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   29
CONECT   24   25   25   53
CONECT   25   26   54
CONECT   26   27   27   28
CONECT   28   29
CONECT   30   31
CONECT   31   32   33   34
CONECT   32   55   56   57
CONECT   33   58   59   60
CONECT   34   35   61
CONECT   35   62
CONECT   36   37
CONECT   37   38   63
CONECT   38   39   39
CONECT   39   64
END

HMDB0034788
     RDKit          3D
Neoacrimarine I
 64 69  0  0  0  0  0  0  0  0999 V2000
    6.4089    2.6648    3.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    2.4087    2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    1.4519    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    0.6720    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -0.3062    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -1.0505   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.4424   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3681   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -2.1256   -1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.4828   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -2.4257   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.5606   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.7491   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.9288   -2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.8754   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.8034   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -0.0247   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -0.2715    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    0.1422   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.0980    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    0.2283    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    0.7907   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    1.0326   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    1.5955   -2.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    1.8045   -3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.4553   -3.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    1.6735   -4.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.9235   -2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.7012   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.6732    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -0.1432    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.9346    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.2028    3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.4334    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.7928    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.6798   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.2109    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.3449    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.3056    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    3.1396    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    1.7921    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004    3.3981    4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.7674    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786   -1.7545   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -3.0458   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -3.3061   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -2.7195   -3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -3.9229   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.7427   -4.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.3517    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588    0.0352    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623    1.0453   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    1.8498   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    2.2397   -4.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.8979    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.5939    3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.0604    4.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.1632    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -2.2045    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.0115    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.1965    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    2.0811    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.8476    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    1.9230    1.8374 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 16 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39  3  1  0
 38  7  1  0
 36 10  1  0
 34 18  1  0
 29 19  2  0
 29 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
 39 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Neoacrimarine-I	HMDB

Chemical Formula

C₂₉H₂₅NO₉

Average Molecular Weight

531.5101

Monoisotopic Molecular Weight

531.152931403

IUPAC Name

1-hydroxy-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)-3,6-dimethoxy-9,10-dihydroacridin-9-one

Traditional Name

1-hydroxy-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)-3,6-dimethoxy-10H-acridin-9-one

CAS Registry Number

217199-07-0

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(OC)C=C1

InChI Identifier

InChI=1S/C29H25NO9/c1-29(2)28(34)27(22-18(39-29)8-5-13-6-10-20(32)37-25(13)22)38-26-19(36-4)9-7-15-23(26)30-16-11-14(35-3)12-17(31)21(16)24(15)33/h5-12,27-28,31,34H,1-4H3,(H,30,33)

InChI Key

MHUAXBOYNZWGTG-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

Cellular substructure

Membrane (HMDB: HMDB0034788)
Cell membrane (HMDB: HMDB0034788)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034788)

Source

Exogenous

Exogenous (HMDB: HMDB0034788)

Food

Food (HMDB: HMDB0034788)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0034788)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034788)

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	0.012 g/L	ALOGPS
logP	4.51	ALOGPS
logP	5.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.72 m³·mol⁻¹	ChemAxon
Polarizability	52.88 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]+	220.068	31661259
DarkChem	[M-H]-	220.402	31661259
DeepCCS	[M+H]+	222.949	30932474
DeepCCS	[M-H]-	221.053	30932474
DeepCCS	[M-2H]-	254.294	30932474
DeepCCS	[M+Na]+	228.727	30932474
AllCCS	[M+H]+	223.3	32859911
AllCCS	[M+H-H2O]+	221.5	32859911
AllCCS	[M+NH4]+	225.0	32859911
AllCCS	[M+Na]+	225.5	32859911
AllCCS	[M-H]-	220.1	32859911
AllCCS	[M+Na-2H]-	220.4	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine I	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(OC)C=C1	5633.4	Standard polar	33892256
Neoacrimarine I	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(OC)C=C1	4371.5	Standard non polar	33892256
Neoacrimarine I	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(OC)C=C1	4904.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine I,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4785.5	Semi standard non polar	33892256
Neoacrimarine I,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3[NH]C2=C1	4743.4	Semi standard non polar	33892256
Neoacrimarine I,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C)C2=C1	4844.2	Semi standard non polar	33892256
Neoacrimarine I,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3[NH]C2=C1	4595.5	Semi standard non polar	33892256
Neoacrimarine I,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C)C2=C1	4691.9	Semi standard non polar	33892256
Neoacrimarine I,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4620.2	Semi standard non polar	33892256
Neoacrimarine I,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4513.9	Semi standard non polar	33892256
Neoacrimarine I,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N([Si](C)(C)C)C2=C1	4400.2	Standard non polar	33892256
Neoacrimarine I,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3[NH]C2=C1	4947.1	Semi standard non polar	33892256
Neoacrimarine I,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3[NH]C2=C1	4926.5	Semi standard non polar	33892256
Neoacrimarine I,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C(C)(C)C)C2=C1	4898.1	Semi standard non polar	33892256
Neoacrimarine I,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3[NH]C2=C1	4973.8	Semi standard non polar	33892256
Neoacrimarine I,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(OC)C(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N([Si](C)(C)C(C)(C)C)C2=C1	5028.9	Semi standard non polar	33892256
Neoacrimarine I,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(OC)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	4985.0	Semi standard non polar	33892256
Neoacrimarine I,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(OC)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	5084.9	Semi standard non polar	33892256
Neoacrimarine I,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(OC)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	4860.7	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 I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0070390000-ec05d59442e7eee40da8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1003009000-e963d980a6a04ae76b0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine I GC-MS ("Neoacrimarine I,1TMS,#1" 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 I 10V, Positive-QTOF	splash10-001i-0000090000-7d639dc0b6c7f391ef43	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 20V, Positive-QTOF	splash10-03e9-1020690000-90b309af8a6cb719b096	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 40V, Positive-QTOF	splash10-05dj-0390200000-e1fe13bd2351a7ea2f56	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 10V, Negative-QTOF	splash10-001i-0010290000-c09155537584d670fb27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 20V, Negative-QTOF	splash10-06zi-1040980000-296324d11c7540cea292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 40V, Negative-QTOF	splash10-00b9-0090000000-1721348b79c17a7ef871	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 10V, Negative-QTOF	splash10-001i-0000090000-c3411e74a31a961b4713	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 20V, Negative-QTOF	splash10-03e9-0010490000-fe762480d9a23655d06a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 40V, Negative-QTOF	splash10-00di-0190610000-3309972316a9c31cbd66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 10V, Positive-QTOF	splash10-001i-0000090000-9c39f52ea598b687c541	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 20V, Positive-QTOF	splash10-001i-0040290000-ae326d12540bd02da734	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine I 40V, Positive-QTOF	splash10-03di-2961570000-7695c29855b5f68b87af	2021-09-23	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

FDB013345

KNApSAcK ID

C00024219

Chemspider ID

8872877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10697534

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 I (HMDB0034788)

MOL for HMDB0034788 (Neoacrimarine I)

3D MOL for HMDB0034788 (Neoacrimarine I)

3D SDF for HMDB0034788 (Neoacrimarine I)

3D-SDF for HMDB0034788 (Neoacrimarine I)

PDB for HMDB0034788 (Neoacrimarine I)

3D PDB for HMDB0034788 (Neoacrimarine I)

SMILES for HMDB0034788 (Neoacrimarine I)

INCHI for HMDB0034788 (Neoacrimarine I)

Structure for HMDB0034788 (Neoacrimarine I)

3D Structure for HMDB0034788 (Neoacrimarine I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra