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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:18 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033192

Secondary Accession Numbers

HMDB33192

Metabolite Identification

Common Name

Neoacrimarine K

Description

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

Structure

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


  Mrv0541 05061306592D          

 41 46  0  0  0  0            999 V2000
    8.6467    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8654   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    3.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5114    2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
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 14  7  1  0  0  0  0
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 40 17  1  0  0  0  0
 40 30  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0033192
     RDKit          3D
Neoacrimarine K
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.3811    1.2563    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067    1.1054    1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5902    0.2489   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3416   -0.3315   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306592D          

 41 46  0  0  0  0            999 V2000
    8.6467    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 14  2  0  0  0  0
 28 23  1  0  0  0  0
 29 18  2  0  0  0  0
 29 25  1  0  0  0  0
 30 24  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 16  1  0  0  0  0
 34 20  2  0  0  0  0
 35 27  2  0  0  0  0
 36 31  1  0  0  0  0
 37  4  1  0  0  0  0
 37 18  1  0  0  0  0
 38  5  1  0  0  0  0
 38 19  1  0  0  0  0
 39  6  1  0  0  0  0
 39 29  1  0  0  0  0
 40 17  1  0  0  0  0
 40 30  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033192

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H29NO9/c1-31(2,36)30-24(23-17(40-30)10-7-14-8-12-20(34)41-28(14)23)22-19(38-5)13-16(33)21-26(22)32(3)25-15(27(21)35)9-11-18(37-4)29(25)39-6/h7-13,24,30,33,36H,1-6H3

> <INCHI_KEY>
XRRKNHPPSZSNHE-UHFFFAOYSA-N

> <FORMULA>
C31H29NO9

> <MOLECULAR_WEIGHT>
559.5633

> <EXACT_MASS>
559.184231531

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01944247789928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.254300349666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.275946768262795

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046195521367032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1155120942478307

> <JCHEM_POLAR_SURFACE_AREA>
123.99000000000002

> <JCHEM_REFRACTIVITY>
150.1784

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033192
     RDKit          3D
Neoacrimarine K
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.3811    1.2563    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067    1.1054    1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    0.6242    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.2489   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.2339   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.3315   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.7901   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -1.1336   -3.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -0.8742   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.3104   -2.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.7096   -4.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.3690   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -0.9983   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -1.0478   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.4882   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.5412   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.1229    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.7854    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.6018    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    1.2961    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    2.1637   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    2.3738   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    3.2363   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    3.3925   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.6546   -2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.8210   -3.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.8389   -1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    1.6596   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.2923    1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.8803    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -2.3165    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -3.1891    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -2.5186    3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -2.9584    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -0.4921   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.0475    0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.0687    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    0.0434   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.5165    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.9418    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    2.3337    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.5213    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    2.2829    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    1.1235    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.3160   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -0.5147   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.7950   -4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -1.7130   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -2.5639   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.8485   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -1.3174   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.8139    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.1459    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986    2.6897   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    3.7774   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    4.0753   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -0.6038    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -3.0881    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.2283    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -2.9124    3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -1.7953    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.5689    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -2.2645    4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.5742    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.3987    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.8704    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.9383    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.6791    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.9115    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    2.4653    3.3554 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 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  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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 16 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39  3  1  0
 38  6  1  0
 35  9  1  0
 30 17  1  0
 28 18  2  0
 28 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
 11 47  1  0
 12 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 30 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
 41 68  1  0
 41 69  1  0
 41 70  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      16.141   3.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.111   5.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.801   3.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.282  -0.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.253   1.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.426   2.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.316   7.714   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.965   6.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.846  -1.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.855   7.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.325  -1.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.154   5.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.553   0.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.505   6.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.734  -0.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.665  -0.663   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.583   6.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.692  -0.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.920   1.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.882   3.787   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.144  -0.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.399   2.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.772   4.999   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.766   3.823   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.101   0.626   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.511   1.262   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.255  -1.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.233   5.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.580   1.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.192   4.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.666   3.961   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      13.990   1.692   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      10.298  -2.159   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.071   2.478   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.888  -2.795   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.001   2.706   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      19.170   0.420   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.570   2.639   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.947   2.552   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.079   5.941   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.421   3.739   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   10   14                                                       
CONECT    8   12   14                                                       
CONECT    9   11   15                                                       
CONECT   10    7   17                                                       
CONECT   11    9   18                                                       
CONECT   12    8   20                                                       
CONECT   13   16   19                                                       
CONECT   14    7    8   28                                                  
CONECT   15    9   25   27                                                  
CONECT   16   13   21   33                                                  
CONECT   17   10   23   40                                                  
CONECT   18   11   29   37                                                  
CONECT   19   13   22   38                                                  
CONECT   20   12   34   41                                                  
CONECT   21   16   26   27                                                  
CONECT   22   19   24   26                                                  
CONECT   23   17   24   28                                                  
CONECT   24   22   23   30                                                  
CONECT   25   15   29   32                                                  
CONECT   26   21   22   32                                                  
CONECT   27   15   21   35                                                  
CONECT   28   14   23   41                                                  
CONECT   29   18   25   39                                                  
CONECT   30   24   31   40                                                  
CONECT   31    1    2   30   36                                             
CONECT   32    3   25   26                                                  
CONECT   33   16                                                            
CONECT   34   20                                                            
CONECT   35   27                                                            
CONECT   36   31                                                            
CONECT   37    4   18                                                       
CONECT   38    5   19                                                       
CONECT   39    6   29                                                       
CONECT   40   17   30                                                       
CONECT   41   20   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0033192
HETATM    1  C1  UNL     1       7.381   1.256   1.369  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.007   1.105   1.542  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.152   0.624   0.584  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.590   0.249  -0.636  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.666  -0.234  -1.569  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.342  -0.332  -1.263  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.487  -0.790  -2.211  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.937  -1.134  -3.355  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.160  -0.874  -1.918  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.305  -1.310  -2.898  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.653  -1.710  -4.160  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.041  -1.369  -2.631  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.503  -0.998  -1.421  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.903  -1.048  -1.149  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.776  -1.488  -2.144  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.668  -0.541  -0.367  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.297  -0.123   0.853  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.436   0.785   0.247  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.561   0.602   0.952  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.717   1.296   0.605  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.691   2.164  -0.458  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.552   2.374  -1.200  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.495   3.236  -2.270  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.308   3.393  -2.967  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.226   2.655  -2.536  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.156   2.821  -3.195  1.00  0.00           O  
HETATM   27  O6  UNL     1      -1.299   1.839  -1.516  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.409   1.660  -0.824  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.339  -0.292   1.942  1.00  0.00           O  
HETATM   30  C23 UNL     1      -2.074  -0.880   1.769  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.249  -2.317   1.890  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.042  -3.189   2.105  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.017  -2.519   3.240  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.131  -2.958   1.027  1.00  0.00           O  
HETATM   35  C27 UNL     1       0.668  -0.492  -0.636  1.00  0.00           C  
HETATM   36  N1  UNL     1       1.551  -0.047   0.290  1.00  0.00           N  
HETATM   37  C28 UNL     1       1.138   0.069   1.640  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.881   0.043  -0.023  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.778   0.517   0.877  1.00  0.00           C  
HETATM   40  O9  UNL     1       3.433   0.942   2.146  1.00  0.00           O  
HETATM   41  C31 UNL     1       3.206   2.334   2.412  1.00  0.00           C  
HETATM   42  H1  UNL     1       7.860   0.521   0.715  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.688   2.283   1.051  1.00  0.00           H  
HETATM   44  H3  UNL     1       7.871   1.124   2.379  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.637   0.316  -0.901  1.00  0.00           H  
HETATM   46  H5  UNL     1       5.088  -0.515  -2.529  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.459  -1.795  -4.662  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.712  -1.713  -3.397  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.667  -2.564  -2.379  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.592  -0.849  -3.052  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.813  -1.317  -1.827  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.920   0.814   1.363  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.626   1.146   1.176  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.599   2.690  -0.707  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.407   3.777  -2.535  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.311   4.075  -3.793  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.644  -0.604   2.846  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.271  -3.088   1.335  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.412  -4.228   2.222  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.566  -2.912   3.072  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.826  -1.795   3.326  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.289  -3.569   3.317  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.242  -2.264   4.009  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.058  -2.574   1.134  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.049  -0.399   2.228  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.545  -0.870   1.975  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.989   0.938   2.183  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.546   2.679   1.584  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.135   2.912   2.369  1.00  0.00           H  
HETATM   70  H29 UNL     1       2.642   2.465   3.355  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   38
CONECT    7    8    8    9
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   11   47
CONECT   12   13   13   48
CONECT   13   14   16
CONECT   14   15
CONECT   15   49   50   51
CONECT   16   17   35   35
CONECT   17   18   30   52
CONECT   18   19   28   28
CONECT   19   20   20   29
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23   28
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   26   27
CONECT   27   28
CONECT   29   30
CONECT   30   31   57
CONECT   31   32   33   34
CONECT   32   58   59   60
CONECT   33   61   62   63
CONECT   34   64
CONECT   35   36
CONECT   36   37   38
CONECT   37   65   66   67
CONECT   38   39   39
CONECT   39   40
CONECT   40   41
CONECT   41   68   69   70
END

HMDB0033192
     RDKit          3D
Neoacrimarine K
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.3811    1.2563    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067    1.1054    1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    0.6242    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.2489   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.2339   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.3315   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.7901   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -1.1336   -3.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -0.8742   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.3104   -2.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.7096   -4.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.3690   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -0.9983   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -1.0478   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.4882   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.5412   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.1229    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.7854    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.6018    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    1.2961    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    2.1637   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    2.3738   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    3.2363   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    3.3925   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.6546   -2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.8210   -3.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.8389   -1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    1.6596   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.2923    1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.8803    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -2.3165    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -3.1891    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -2.5186    3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -2.9584    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -0.4921   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.0475    0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.0687    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    0.0434   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.5165    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.9418    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    2.3337    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.5213    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    2.2829    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    1.1235    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.3160   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -0.5147   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.7950   -4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -1.7130   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -2.5639   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.8485   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -1.3174   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.8139    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.1459    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986    2.6897   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    3.7774   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    4.0753   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -0.6038    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -3.0881    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.2283    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -2.9124    3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -1.7953    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.5689    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -2.2645    4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.5742    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.3987    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.8704    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.9383    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.6791    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.9115    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    2.4653    3.3554 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 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  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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 16 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39  3  1  0
 38  6  1  0
 35  9  1  0
 30 17  1  0
 28 18  2  0
 28 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
 11 47  1  0
 12 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 30 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
 41 68  1  0
 41 69  1  0
 41 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neoacrimarine-K	HMDB

Chemical Formula

C₃₁H₂₉NO₉

Average Molecular Weight

559.5633

Monoisotopic Molecular Weight

559.184231531

IUPAC Name

1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methylacridin-9-one

CAS Registry Number

217199-09-2

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O

InChI Identifier

InChI=1S/C31H29NO9/c1-31(2,36)30-24(23-17(40-30)10-7-14-8-12-20(34)41-28(14)23)22-19(38-5)13-16(33)21-26(22)32(3)25-15(27(21)35)9-11-18(37-4)29(25)39-6/h7-13,24,30,33,36H,1-6H3

InChI Key

XRRKNHPPSZSNHE-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
Angular furanocoumarin
Furanocoumarin
Dihydroquinolone
Coumarin
Benzopyran
Dihydroquinoline
1-benzopyran
Coumaran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Benzenoid
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
Vinylogous amide
Lactone
Oxacycle
Ether
Azacycle
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.014 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.25	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.18 m³·mol⁻¹	ChemAxon
Polarizability	57.02 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]+	226.696	31661259
DarkChem	[M-H]-	225.655	31661259
DeepCCS	[M+H]+	223.489	30932474
DeepCCS	[M-H]-	221.595	30932474
DeepCCS	[M-2H]-	254.835	30932474
DeepCCS	[M+Na]+	229.122	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	228.3	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.3	32859911
AllCCS	[M-H]-	234.6	32859911
AllCCS	[M+Na-2H]-	236.0	32859911
AllCCS	[M+HCOO]-	237.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.11 minutes	32390414
Predicted by Siyang on May 30, 2022	12.805 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2782.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	627.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	578.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	956.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	490.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1560.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	326.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine K	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O	5847.1	Standard polar	33892256
Neoacrimarine K	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O	4125.1	Standard non polar	33892256
Neoacrimarine K	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O	4819.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine K,1TMS,isomer #1	COC1=CC=C2C(=O)C3=C(O)C=C(OC)C(C4C5=C6OC(=O)C=CC6=CC=C5OC4C(C)(C)O[Si](C)(C)C)=C3N(C)C2=C1OC	4791.9	Semi standard non polar	33892256
Neoacrimarine K,1TMS,isomer #2	COC1=CC=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4C5=C6OC(=O)C=CC6=CC=C5OC4C(C)(C)O)=C3N(C)C2=C1OC	4830.7	Semi standard non polar	33892256
Neoacrimarine K,2TMS,isomer #1	COC1=CC=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4C5=C6OC(=O)C=CC6=CC=C5OC4C(C)(C)O[Si](C)(C)C)=C3N(C)C2=C1OC	4749.3	Semi standard non polar	33892256
Neoacrimarine K,1TBDMS,isomer #1	COC1=CC=C2C(=O)C3=C(O)C=C(OC)C(C4C5=C6OC(=O)C=CC6=CC=C5OC4C(C)(C)O[Si](C)(C)C(C)(C)C)=C3N(C)C2=C1OC	4989.4	Semi standard non polar	33892256
Neoacrimarine K,1TBDMS,isomer #2	COC1=CC=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4C5=C6OC(=O)C=CC6=CC=C5OC4C(C)(C)O)=C3N(C)C2=C1OC	5032.0	Semi standard non polar	33892256
Neoacrimarine K,2TBDMS,isomer #1	COC1=CC=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4C5=C6OC(=O)C=CC6=CC=C5OC4C(C)(C)O[Si](C)(C)C(C)(C)C)=C3N(C)C2=C1OC	5147.0	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 K GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-3000190000-7c315f7a51c6dadd919e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS (1 TMS) - 70eV, Positive	splash10-0g4r-9200068000-9b5a3b6e5371ee62c194	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS ("Neoacrimarine K,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine K GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 K 10V, Positive-QTOF	splash10-03dl-0000090000-07dcfcb3297f82e2bd99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 20V, Positive-QTOF	splash10-03dl-0000190000-75622e8e1c47f14cf8fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 40V, Positive-QTOF	splash10-0a4r-0000930000-e5d974dfcaba6ccfba57	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 10V, Negative-QTOF	splash10-0a4i-0000090000-732a4f6b10acfec6946c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 20V, Negative-QTOF	splash10-03ec-0013290000-00eb6b739e5f6e083640	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 40V, Negative-QTOF	splash10-03fr-1241940000-c30d0192704fe3a34376	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 10V, Positive-QTOF	splash10-03di-0000090000-637fc87ac87154e67df1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 20V, Positive-QTOF	splash10-03di-0001090000-2a61c0e88ab3320eacc3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 40V, Positive-QTOF	splash10-0a4i-6001960000-48f7f8a37f98095453f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 10V, Negative-QTOF	splash10-0a4i-0000090000-c4b818f25f1d717ef4dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 20V, Negative-QTOF	splash10-0a4l-0000090000-61d094e975eff6a763a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine K 40V, Negative-QTOF	splash10-05gi-0000950000-31a703bad9f695287bd9	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

FDB011204

KNApSAcK ID

C00024266

Chemspider ID

8802023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10626660

PDB ID

Not Available

ChEBI ID

169203

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Neoacrimarine K → 3,4,5-trihydroxy-6-({4-[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-1-yl}oxy)oxane-2-carboxylic acid	details

Showing metabocard for Neoacrimarine K (HMDB0033192)

MOL for HMDB0033192 (Neoacrimarine K)

3D MOL for HMDB0033192 (Neoacrimarine K)

3D SDF for HMDB0033192 (Neoacrimarine K)

3D-SDF for HMDB0033192 (Neoacrimarine K)

PDB for HMDB0033192 (Neoacrimarine K)

3D PDB for HMDB0033192 (Neoacrimarine K)

SMILES for HMDB0033192 (Neoacrimarine K)

INCHI for HMDB0033192 (Neoacrimarine K)

Structure for HMDB0033192 (Neoacrimarine K)

3D Structure for HMDB0033192 (Neoacrimarine K)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions