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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:01 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031112

Secondary Accession Numbers

HMDB31112

Metabolite Identification

Common Name

Neoacrimarine F

Description

Neoacrimarine F belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Neoacrimarine F.

Structure

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


  Mrv0541 05061305432D          

 39 44  0  0  0  0            999 V2000
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    6.4599   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0031112
     RDKit          3D
Neoacrimarine F
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M  END


  Mrv0541 05061305432D          

 39 44  0  0  0  0            999 V2000
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 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 19  1  0  0  0  0
 39 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031112

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1

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

> <INCHI_KEY>
VMABFFUJXPHEJX-UHFFFAOYSA-N

> <FORMULA>
C29H25NO9

> <MOLECULAR_WEIGHT>
531.5101

> <EXACT_MASS>
531.152931403

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.591141295873626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.182456232333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.087961892840186

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405711756697702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.650656410481965

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
140.13369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-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-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031112
     RDKit          3D
Neoacrimarine F
 64 69  0  0  0  0  0  0  0  0999 V2000
    6.9881   -0.6519    2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.4150    2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -0.2617    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -0.3241    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -0.1662   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.2439   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.0620   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    0.2105   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.1605   -3.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.4176   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.5873   -3.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.8184   -3.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.8720   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.1049   -2.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    0.7041   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.7675   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.2661   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.2629    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.5784    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -0.0817    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    1.2533    2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    2.0976    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    3.4257    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    4.2599    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    3.6994   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    4.4684   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    2.4375   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245    1.5852    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -1.9311    1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -2.4628    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -2.6994   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.7797    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -1.4389    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.0219    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    0.4835   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.3463   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.5816    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    0.1336   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0308    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -1.0512    3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -1.4594    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    0.2188    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -0.5007    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -0.1825   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.5369   -4.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.9607   -4.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.2321   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.6957   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842   -0.7009    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195    1.6400    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    3.8289    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    5.3038    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -3.7296   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -1.9906   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -2.7015   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -4.4448    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -4.2918    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -3.5929    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.1583    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -2.8526    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    1.2826    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.2891    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.2519    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.0004    2.0362 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
 36 38  1  0
 38 39  2  0
 39  3  1  0
 38  7  1  0
 35 10  1  0
 33 17  1  0
 28 18  2  0
 28 22  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
 14 47  1  0
 17 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 37 61  1  0
 37 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       7.438  -7.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.818 -13.186   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      12.828  -9.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748  -1.183   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      12.058  -7.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.438 -13.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.518  -2.516   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      12.828  -6.517   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.208 -14.519   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.128  -6.517   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.518 -13.186   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.465  -5.810   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.588 -11.852   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   30                                                            
CONECT    4   36                                                            
CONECT    5    9   13                                                       
CONECT    6   10   13                                                       
CONECT    7    8   15                                                       
CONECT    8    7   17                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11   14   16                                                       
CONECT   12   14   18                                                       
CONECT   13    5    6   25                                                  
CONECT   14   11   12   36                                                  
CONECT   15    7   23   24                                                  
CONECT   16   11   21   30                                                  
CONECT   17    8   26   31                                                  
CONECT   18   12   21   32                                                  
CONECT   19    9   22   39                                                  
CONECT   20   10   33   37                                                  
CONECT   21   16   18   24                                                  
CONECT   22   19   25   27                                                  
CONECT   23   15   26   30                                                  
CONECT   24   15   21   34                                                  
CONECT   25   13   22   37                                                  
CONECT   26   17   23   38                                                  
CONECT   27   22   28   38                                                  
CONECT   28   27   29   35                                                  
CONECT   29    1    2   28   39                                             
CONECT   30    3   16   23                                                  
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   20                                                            
CONECT   34   24                                                            
CONECT   35   28                                                            
CONECT   36    4   14                                                       
CONECT   37   20   25                                                       
CONECT   38   26   27                                                       
CONECT   39   19   29                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0031112
HETATM    1  C1  UNL     1       6.988  -0.652   2.831  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.648  -0.415   2.527  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.121  -0.262   1.278  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.864  -0.324   0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.320  -0.166  -1.140  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.140  -0.244  -2.226  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.964   0.062  -1.228  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.331   0.211  -2.429  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.988   0.161  -3.517  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.974   0.418  -2.510  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.407   0.587  -3.783  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.064   0.818  -3.897  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.684   0.872  -2.750  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.062   1.105  -2.849  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.149   0.704  -1.457  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.994   0.767  -0.375  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.903  -0.266  -0.043  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.070   0.263   0.682  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.793  -0.578   1.499  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.884  -0.082   2.177  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.254   1.253   2.040  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.533   2.098   1.224  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.909   3.426   1.095  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.177   4.260   0.276  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.096   3.699  -0.374  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.433   4.468  -1.121  1.00  0.00           O  
HETATM   27  O7  UNL     1      -2.794   2.438  -0.210  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.424   1.585   0.538  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.442  -1.931   1.659  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.482  -2.463   0.773  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.089  -2.699  -0.588  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.990  -3.780   1.306  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.342  -1.439   0.701  1.00  0.00           C  
HETATM   34  O9  UNL     1      -0.244  -2.022   0.054  1.00  0.00           O  
HETATM   35  C26 UNL     1       1.191   0.484  -1.353  1.00  0.00           C  
HETATM   36  N1  UNL     1       1.812   0.346  -0.188  1.00  0.00           N  
HETATM   37  C27 UNL     1       1.155   0.582   1.098  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.169   0.134  -0.084  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.760  -0.031   1.151  1.00  0.00           C  
HETATM   40  H1  UNL     1       7.102  -1.051   3.859  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.398  -1.459   2.161  1.00  0.00           H  
HETATM   42  H3  UNL     1       7.647   0.219   2.728  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.928  -0.501   0.181  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.077  -0.182  -3.182  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.019   0.537  -4.662  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.428   0.961  -4.862  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.503   1.232  -3.737  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.331  -0.696  -1.027  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.484  -0.701   2.830  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.120   1.640   2.580  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.768   3.829   1.625  1.00  0.00           H  
HETATM   52  H13 UNL     1      -4.455   5.304   0.161  1.00  0.00           H  
HETATM   53  H14 UNL     1      -3.537  -3.730  -0.628  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.915  -1.991  -0.801  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.314  -2.701  -1.396  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.595  -4.445   0.530  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.852  -4.292   1.775  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.234  -3.593   2.087  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.111  -1.158   1.740  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.046  -2.853   0.558  1.00  0.00           H  
HETATM   61  H22 UNL     1       1.863   1.283   1.706  1.00  0.00           H  
HETATM   62  H23 UNL     1       1.096  -0.289   1.741  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.284   1.252   1.061  1.00  0.00           H  
HETATM   64  H25 UNL     1       3.131  -0.000   2.036  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   35
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   15
CONECT   14   47
CONECT   15   16   35   35
CONECT   16   17
CONECT   17   18   33   48
CONECT   18   19   28   28
CONECT   19   20   20   29
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   28
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   28
CONECT   29   30
CONECT   30   31   32   33
CONECT   31   53   54   55
CONECT   32   56   57   58
CONECT   33   34   59
CONECT   34   60
CONECT   35   36
CONECT   36   37   38
CONECT   37   61   62   63
CONECT   38   39   39
CONECT   39   64
END

HMDB0031112
     RDKit          3D
Neoacrimarine F
 64 69  0  0  0  0  0  0  0  0999 V2000
    6.9881   -0.6519    2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.4150    2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -0.2617    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -0.3241    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -0.1662   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.2439   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.0620   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    0.2105   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.1605   -3.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.4176   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.5873   -3.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.8184   -3.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.8720   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.1049   -2.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    0.7041   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.7675   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.2661   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.2629    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.5784    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -0.0817    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    1.2533    2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    2.0976    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    3.4257    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    4.2599    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    3.6994   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    4.4684   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    2.4375   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245    1.5852    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -1.9311    1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -2.4628    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -2.6994   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.7797    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -1.4389    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.0219    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    0.4835   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.3463   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.5816    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    0.1336   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0308    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -1.0512    3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -1.4594    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    0.2188    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -0.5007    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -0.1825   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.5369   -4.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.9607   -4.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.2321   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.6957   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842   -0.7009    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195    1.6400    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    3.8289    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    5.3038    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -3.7296   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -1.9906   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -2.7015   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -4.4448    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -4.2918    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -3.5929    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.1583    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -2.8526    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    1.2826    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.2891    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.2519    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.0004    2.0362 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
 36 38  1  0
 38 39  2  0
 39  3  1  0
 38  7  1  0
 35 10  1  0
 33 17  1  0
 28 18  2  0
 28 22  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
 14 47  1  0
 17 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 37 61  1  0
 37 62  1  0
 37 63  1  0
 39 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Neoacrimarine-F	HMDB

Chemical Formula

C₂₉H₂₅NO₉

Average Molecular Weight

531.5101

Monoisotopic Molecular Weight

531.152931403

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-10-methyl-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-10-methylacridin-9-one

CAS Registry Number

195057-36-4

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1

InChI Identifier

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

InChI Key

VMABFFUJXPHEJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03010031 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031112)

Cellular substructure

Membrane (HMDB: HMDB0031112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031112)

Source

Endogenous

Endogenous (HMDB: HMDB0031112)

Plant

Plant (HMDB: HMDB0031112)

Exogenous

Food

Food (HMDB: HMDB0031112)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 220 °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	0.032 g/L	ALOGPS
logP	3.88	ALOGPS
logP	4.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.13 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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]+	220.334	31661259
DarkChem	[M-H]-	217.032	31661259
DeepCCS	[M+H]+	220.578	30932474
DeepCCS	[M-H]-	218.683	30932474
DeepCCS	[M-2H]-	251.923	30932474
DeepCCS	[M+Na]+	226.422	30932474
AllCCS	[M+H]+	223.1	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.2	32859911
AllCCS	[M-H]-	220.1	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine F	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1	5647.8	Standard polar	33892256
Neoacrimarine F	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1	3942.8	Standard non polar	33892256
Neoacrimarine F	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1	4998.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine F,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)=C3N(C)C2=C1	4773.5	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4743.2	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4740.0	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4594.6	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4591.1	Semi standard non polar	33892256
Neoacrimarine F,2TMS,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[Si](C)(C)C)=C3N(C)C2=C1	4546.0	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4435.2	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4958.1	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4943.4	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4917.7	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	4992.8	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	5008.2	Semi standard non polar	33892256
Neoacrimarine F,2TBDMS,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[Si](C)(C)C(C)(C)C)=C3N(C)C2=C1	4972.2	Semi standard non polar	33892256
Neoacrimarine F,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)=C3N(C)C2=C1	5041.9	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 F GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0050390000-20b5e2ed9a4ed62cd78e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (2 TMS) - 70eV, Positive	splash10-02t9-0030409000-ebcec2ecfef872beda7a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine F GC-MS ("Neoacrimarine F,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 F 10V, Positive-QTOF	splash10-001i-0000090000-119a904c01355a7e2bd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 20V, Positive-QTOF	splash10-03e9-1020790000-0625a1f3dd5ef7e04f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 40V, Positive-QTOF	splash10-00ba-0390100000-edcb781dd3f1a6fd99d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 10V, Negative-QTOF	splash10-001i-0010290000-6b87e3646af3d26c6723	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 20V, Negative-QTOF	splash10-06sr-1040980000-a2db4d73678ff585835a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 40V, Negative-QTOF	splash10-00di-1190000000-13679d8f8e6c32c1d1e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 10V, Negative-QTOF	splash10-001i-0000090000-dfd845b1d0d2a6973cec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 20V, Negative-QTOF	splash10-001i-0020390000-b8982f88527e8fc07f66	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 40V, Negative-QTOF	splash10-0fl0-0390410000-1dea47cccbdef3b1539c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 10V, Positive-QTOF	splash10-001i-0000090000-cc511494044dc6692f2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 20V, Positive-QTOF	splash10-001r-0090260000-2331f77748eca5d05999	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine F 40V, Positive-QTOF	splash10-03di-1953750000-e848bd4ba8dc99ed0a10	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

FDB003120

KNApSAcK ID

C00024224

Chemspider ID

35013319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751137

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 F (HMDB0031112)

MOL for HMDB0031112 (Neoacrimarine F)

3D MOL for HMDB0031112 (Neoacrimarine F)

3D SDF for HMDB0031112 (Neoacrimarine F)

3D-SDF for HMDB0031112 (Neoacrimarine F)

PDB for HMDB0031112 (Neoacrimarine F)

3D PDB for HMDB0031112 (Neoacrimarine F)

SMILES for HMDB0031112 (Neoacrimarine F)

INCHI for HMDB0031112 (Neoacrimarine F)

Structure for HMDB0031112 (Neoacrimarine F)

3D Structure for HMDB0031112 (Neoacrimarine F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra