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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:20:58 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040767

Secondary Accession Numbers

HMDB40767

Metabolite Identification

Common Name

Neoacrimarine E

Description

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

Structure

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


  Mrv0541 05061312062D          

 45 50  0  0  0  0            999 V2000
    2.3349   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 31  1  0  0  0  0
 45 33  1  0  0  0  0
 45 35  1  0  0  0  0
M  END

HMDB0040767
     RDKit          3D
Neoacrimarine E
 80 85  0  0  0  0  0  0  0  0999 V2000
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 44 80  1  0
M  END


  Mrv0541 05061312062D          

 45 50  0  0  0  0            999 V2000
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    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
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 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  2  0  0  0  0
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 29 16  1  0  0  0  0
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 33 24  2  0  0  0  0
 33 26  1  0  0  0  0
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 34  9  1  0  0  0  0
 34 26  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 15  1  0  0  0  0
 36 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 19  1  0  0  0  0
 38 22  2  0  0  0  0
 39 29  2  0  0  0  0
 40 30  1  0  0  0  0
 41  6  1  0  0  0  0
 41 20  1  0  0  0  0
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 42 21  1  0  0  0  0
 43  8  1  0  0  0  0
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 44 22  1  0  0  0  0
 44 31  1  0  0  0  0
 45 33  1  0  0  0  0
 45 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040767

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39)

> <INCHI_KEY>
XFTQVQSYVLDGDM-UHFFFAOYSA-N

> <FORMULA>
C35H35NO9

> <MOLECULAR_WEIGHT>
613.6537

> <EXACT_MASS>
613.231181723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11289683323514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
7.709645788666666

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.16533486962172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.397122007215901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.167994385346263

> <JCHEM_POLAR_SURFACE_AREA>
132.78000000000003

> <JCHEM_REFRACTIVITY>
169.28909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040767
     RDKit          3D
Neoacrimarine E
 80 85  0  0  0  0  0  0  0  0999 V2000
   -2.8217    0.7080    4.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    0.5880    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    1.3822    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    2.6882    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.5838    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.4856    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.2752   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.3119   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    1.5471   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    1.6318   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    2.6972   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    3.8963   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    5.0651   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    4.9860    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    6.0537    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    3.8317    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.6914    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.9286   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -1.3217   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -2.0199   -3.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.2572   -4.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -2.9338   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.4517   -3.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -2.2274   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -2.6802   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -1.5596   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.2938   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.6429   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.6068   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.3143    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    0.3854    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.8168    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    1.5237    3.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.8854    4.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.5136    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.9611    1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.1105    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.1827    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.4728   -0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.1308   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -2.0762   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -2.1261   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.9611    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -2.8708    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -0.8997    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2967    0.0980    4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.1528    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    3.3361    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    2.4705    3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    3.2649    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    1.0434    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -0.4494    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    0.6929    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.8355   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.9193   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    6.0539   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -0.6566   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -4.0002   -5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.4215   -6.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.8340   -5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -2.9861   -4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -2.6390   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -0.6547    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    0.6020    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.0634    4.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    2.0314    3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    2.7897    4.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -0.3350    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.6847    3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5755   -2.1640   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -3.0274   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.9046   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -2.4166   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -3.1804    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -2.9960    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -3.8820    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.3458    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  8 18  1  0
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  1 46  1  0
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 44 78  1  0
 44 79  1  0
 44 80  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       4.358  -3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.151   0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.141  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.574   3.556   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   35                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9    1   34                                                       
CONECT   10   12   16                                                       
CONECT   11   13   17                                                       
CONECT   12   10   20                                                       
CONECT   13   11   22                                                       
CONECT   14   19   21                                                       
CONECT   15   18   35                                                       
CONECT   16   10   27   29                                                  
CONECT   17   11   30   31                                                  
CONECT   18   15   23   24                                                  
CONECT   19   14   25   37                                                  
CONECT   20   12   32   41                                                  
CONECT   21   14   23   42                                                  
CONECT   22   13   38   44                                                  
CONECT   23   18   21   28                                                  
CONECT   24   18   30   33                                                  
CONECT   25   19   28   29                                                  
CONECT   26   31   33   34                                                  
CONECT   27   16   32   36                                                  
CONECT   28   23   25   36                                                  
CONECT   29   16   25   39                                                  
CONECT   30   17   24   40                                                  
CONECT   31   17   26   44                                                  
CONECT   32   20   27   43                                                  
CONECT   33   24   26   45                                                  
CONECT   34    2    3    9   26                                             
CONECT   35    4    5   15   45                                             
CONECT   36   27   28                                                       
CONECT   37   19                                                            
CONECT   38   22                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41    6   20                                                       
CONECT   42    7   21                                                       
CONECT   43    8   32                                                       
CONECT   44   22   31                                                       
CONECT   45   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0040767
HETATM    1  C1  UNL     1      -2.822   0.708   4.076  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.552   0.588   2.764  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.230   1.382   1.719  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.675   2.688   2.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.476   0.584   1.349  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.314   1.486   0.561  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.934   0.275  -0.054  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.117   0.312  -1.153  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.688   1.547  -1.623  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.154   1.632  -2.757  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.081   2.697  -0.990  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.618   3.896  -1.504  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.002   5.065  -0.881  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.826   4.986   0.221  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.168   6.054   0.779  1.00  0.00           O  
HETATM   16  O3  UNL     1      -2.216   3.832   0.642  1.00  0.00           O  
HETATM   17  C14 UNL     1      -1.899   2.691   0.111  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.768  -0.929  -1.843  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.547  -1.322  -2.235  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.648  -2.020  -3.463  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.510  -2.257  -4.135  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.600  -2.934  -5.363  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.821  -2.452  -3.983  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.026  -2.227  -3.323  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.165  -2.680  -3.889  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.986  -1.560  -2.135  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.152  -1.294  -1.432  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.272  -1.643  -1.819  1.00  0.00           O  
HETATM   29  C23 UNL     1       4.088  -0.607  -0.238  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.250  -0.314   0.473  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.211   0.385   1.658  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.008   0.817   2.173  1.00  0.00           C  
HETATM   33  O7  UNL     1       3.932   1.524   3.362  1.00  0.00           O  
HETATM   34  C27 UNL     1       4.995   1.885   4.176  1.00  0.00           C  
HETATM   35  C28 UNL     1       2.855   0.514   1.447  1.00  0.00           C  
HETATM   36  O8  UNL     1       1.669   0.961   1.991  1.00  0.00           O  
HETATM   37  C29 UNL     1       1.013   0.111   2.946  1.00  0.00           C  
HETATM   38  C30 UNL     1       2.877  -0.183   0.265  1.00  0.00           C  
HETATM   39  N1  UNL     1       1.777  -0.473  -0.465  1.00  0.00           N  
HETATM   40  C31 UNL     1       1.765  -1.131  -1.629  1.00  0.00           C  
HETATM   41  C32 UNL     1      -1.673  -2.076  -1.452  1.00  0.00           C  
HETATM   42  C33 UNL     1      -2.117  -2.126  -0.066  1.00  0.00           C  
HETATM   43  C34 UNL     1      -3.410  -2.961   0.001  1.00  0.00           C  
HETATM   44  C35 UNL     1      -1.140  -2.871   0.842  1.00  0.00           C  
HETATM   45  O9  UNL     1      -2.442  -0.900   0.532  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.550   1.390   4.474  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.297   0.098   4.831  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.789  -0.153   2.543  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.187   3.336   1.529  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.436   2.470   3.114  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.875   3.265   2.782  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.320   1.043   1.895  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.405  -0.449   1.689  1.00  0.00           H  
HETATM   54  H9  UNL     1      -4.718   0.693   0.265  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.457   0.836  -3.265  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.023   3.919  -2.367  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.670   6.054  -1.241  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.275  -0.657  -2.907  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.296  -4.000  -5.301  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.051  -2.422  -6.111  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.662  -2.834  -5.707  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.855  -2.986  -4.934  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.074  -2.639  -3.618  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.182  -0.655   0.062  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.128   0.602   2.198  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.179   1.063   4.918  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.897   2.031   3.587  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.798   2.790   4.792  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.748  -0.335   3.651  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.240   0.685   3.499  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.525  -0.723   2.417  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.887  -0.168  -0.057  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.576  -2.164  -2.104  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.108  -3.027  -1.693  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.283  -3.905  -0.569  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.235  -2.417  -0.487  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.694  -3.180   1.044  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.511  -2.996   1.860  1.00  0.00           H  
HETATM   79  H34 UNL     1      -0.926  -3.882   0.390  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.166  -2.346   0.867  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    5    6
CONECT    4   49   50   51
CONECT    5   52   53   54
CONECT    6    7    7   17
CONECT    7    8   45
CONECT    8    9    9   18
CONECT    9   10   11
CONECT   10   55
CONECT   11   12   17   17
CONECT   12   13   13   56
CONECT   13   14   57
CONECT   14   15   15   16
CONECT   16   17
CONECT   18   19   41   58
CONECT   19   20   20   40
CONECT   20   21   23
CONECT   21   22
CONECT   22   59   60   61
CONECT   23   24   24   62
CONECT   24   25   26
CONECT   25   63
CONECT   26   27   40   40
CONECT   27   28   28   29
CONECT   29   30   30   38
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   33   35
CONECT   33   34
CONECT   34   66   67   68
CONECT   35   36   38   38
CONECT   36   37
CONECT   37   69   70   71
CONECT   38   39
CONECT   39   40   72
CONECT   41   42   73   74
CONECT   42   43   44   45
CONECT   43   75   76   77
CONECT   44   78   79   80
END

HMDB0040767
     RDKit          3D
Neoacrimarine E
 80 85  0  0  0  0  0  0  0  0999 V2000
   -2.8217    0.7080    4.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    0.5880    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    1.3822    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    2.6882    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.5838    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.4856    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.2752   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.3119   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    1.5471   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    1.6318   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    2.6972   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    3.8963   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    5.0651   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    4.9860    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    6.0537    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    3.8317    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.6914    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.9286   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -1.3217   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -2.0199   -3.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.2572   -4.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -2.9338   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.4517   -3.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -2.2274   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -2.6802   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -1.5596   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.2938   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.6429   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.6068   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.3143    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    0.3854    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.8168    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    1.5237    3.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.8854    4.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.5136    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.9611    1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.1105    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.1827    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.4728   -0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.1308   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -2.0762   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -2.1261   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.9611    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -2.8708    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -0.8997    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.3897    4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    0.0980    4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.1528    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    3.3361    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    2.4705    3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    3.2649    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    1.0434    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -0.4494    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    0.6929    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.8355   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.9193   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    6.0539   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -0.6566   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -4.0002   -5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.4215   -6.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.8340   -5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -2.9861   -4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -2.6390   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -0.6547    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    0.6020    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.0634    4.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    2.0314    3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    2.7897    4.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -0.3350    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.6847    3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.7232    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.1678   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.1640   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -3.0274   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.9046   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -2.4166   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -3.1804    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -2.9960    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -3.8820    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.3458    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 18 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 17  6  1  0
 40 19  1  0
 45  7  1  0
 17 11  2  0
 40 26  2  0
 38 29  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
 10 55  1  0
 12 56  1  0
 13 57  1  0
 18 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 30 64  1  0
 31 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 41 73  1  0
 41 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Neoacrimarine-e	HMDB

Chemical Formula

C₃₅H₃₅NO₉

Average Molecular Weight

613.6537

Monoisotopic Molecular Weight

613.231181723

IUPAC Name

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

Traditional Name

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

CAS Registry Number

158182-13-9

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O

InChI Identifier

InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39)

InChI Key

XFTQVQSYVLDGDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040767)

Cellular substructure

Membrane (HMDB: HMDB0040767)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040767)

Source

Exogenous

Food

Food (HMDB: HMDB0040767)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040767)

Not Available

Nutrient (HMDB: HMDB0040767)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 - 215 °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	0.0021 g/L	ALOGPS
logP	5.95	ALOGPS
logP	7.71	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-4.2	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	6	ChemAxon
Refractivity	169.29 m³·mol⁻¹	ChemAxon
Polarizability	65.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	238.458	31661259
DarkChem	[M-H]-	231.502	31661259
DeepCCS	[M+H]+	240.374	30932474
DeepCCS	[M-H]-	238.549	30932474
DeepCCS	[M-2H]-	271.792	30932474
DeepCCS	[M+Na]+	245.98	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	239.9	32859911
AllCCS	[M+NH4]+	242.6	32859911
AllCCS	[M+Na]+	243.0	32859911
AllCCS	[M-H]-	238.9	32859911
AllCCS	[M+Na-2H]-	240.6	32859911
AllCCS	[M+HCOO]-	242.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine E	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O	5308.7	Standard polar	33892256
Neoacrimarine E	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O	4442.8	Standard non polar	33892256
Neoacrimarine E	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O	5010.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine E,1TMS,isomer #1	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O)C4=C3[NH]C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2	4831.4	Semi standard non polar	33892256
Neoacrimarine E,1TMS,isomer #2	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C)C4=C3[NH]C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O)C2=C1OC(=O)C=C2	4869.0	Semi standard non polar	33892256
Neoacrimarine E,1TMS,isomer #3	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O)C4=C3N([Si](C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O)C2=C1OC(=O)C=C2	4924.2	Semi standard non polar	33892256
Neoacrimarine E,2TMS,isomer #1	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C)C4=C3[NH]C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2	4701.2	Semi standard non polar	33892256
Neoacrimarine E,2TMS,isomer #2	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O)C4=C3N([Si](C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2	4780.4	Semi standard non polar	33892256
Neoacrimarine E,2TMS,isomer #3	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C)C4=C3N([Si](C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O)C2=C1OC(=O)C=C2	4828.3	Semi standard non polar	33892256
Neoacrimarine E,3TMS,isomer #1	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C)C4=C3N([Si](C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2	4687.5	Semi standard non polar	33892256
Neoacrimarine E,3TMS,isomer #1	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C)C4=C3N([Si](C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2	4329.6	Standard non polar	33892256
Neoacrimarine E,1TBDMS,isomer #1	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O)C4=C3[NH]C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	5001.1	Semi standard non polar	33892256
Neoacrimarine E,1TBDMS,isomer #2	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C4=C3[NH]C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O)C2=C1OC(=O)C=C2	5044.2	Semi standard non polar	33892256
Neoacrimarine E,1TBDMS,isomer #3	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O)C4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O)C2=C1OC(=O)C=C2	5057.4	Semi standard non polar	33892256
Neoacrimarine E,2TBDMS,isomer #1	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C4=C3[NH]C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	5026.0	Semi standard non polar	33892256
Neoacrimarine E,2TBDMS,isomer #2	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O)C4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	5102.2	Semi standard non polar	33892256
Neoacrimarine E,2TBDMS,isomer #3	C=CC(C)(C)C1=C2OC(C)(C)CC(C3=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C(OC)=CC=C3C4=O)C2=C(O)C2=C1OC(=O)C=C2	5152.0	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-0000090000-917b34a7b288ba0aab51	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine E GC-MS ("Neoacrimarine E,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 E 10V, Positive-QTOF	splash10-03dj-3004089000-af5f555a1d90e4d928ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 20V, Positive-QTOF	splash10-096s-2003090000-7ccaffc63a778f67f240	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 40V, Positive-QTOF	splash10-0aor-6013090000-89fababb5d0d68a1483c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 10V, Negative-QTOF	splash10-03di-0000029000-94fe251daa551a2f155f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 20V, Negative-QTOF	splash10-0i0s-0012092000-99bc703daa8a6e6b49b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 40V, Negative-QTOF	splash10-01dr-2010190000-e65d0ad4b05242ae0df0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 10V, Negative-QTOF	splash10-03di-0000009000-90bf3411b192f5040666	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 20V, Negative-QTOF	splash10-03xr-0000096000-0f1cacdc5c00a6408a40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 40V, Negative-QTOF	splash10-0ufr-0010090000-e3a87bb5d60e921c3033	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 10V, Positive-QTOF	splash10-03di-0000009000-9bf92010e562fbf1281f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 20V, Positive-QTOF	splash10-03dr-0002096000-bf798742660b96c9523c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine E 40V, Positive-QTOF	splash10-0006-0000190000-517bf19c13a3d5303ad2	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

FDB020583

KNApSAcK ID

C00024221

Chemspider ID

35015020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102149716

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 E (HMDB0040767)

MOL for HMDB0040767 (Neoacrimarine E)

3D MOL for HMDB0040767 (Neoacrimarine E)

3D SDF for HMDB0040767 (Neoacrimarine E)

3D-SDF for HMDB0040767 (Neoacrimarine E)

PDB for HMDB0040767 (Neoacrimarine E)

3D PDB for HMDB0040767 (Neoacrimarine E)

SMILES for HMDB0040767 (Neoacrimarine E)

INCHI for HMDB0040767 (Neoacrimarine E)

Structure for HMDB0040767 (Neoacrimarine E)

3D Structure for HMDB0040767 (Neoacrimarine E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra