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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:52:42 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038554

Secondary Accession Numbers

HMDB38554

Metabolite Identification

Common Name

Gravacridonediolacetate

Description

Gravacridonediolacetate 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. Gravacridonediolacetate has been detected, but not quantified in, herbs and spices. This could make gravacridonediolacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gravacridonediolacetate.

Structure

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


  Mrv0541 05061310312D          

 28 31  0  0  0  0            999 V2000
   -1.2077    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END

HMDB0038554
     RDKit          3D
Gravacridonediolacetate
 49 52  0  0  0  0  0  0  0  0999 V2000
    7.7143   -0.4931    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.2298    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    1.4635   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.3859    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.3386   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.6029   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -1.7111   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.1778    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.1767   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -0.6769   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.3307   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.4534    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.5883    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    2.6739    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.8228    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.6056    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    1.7486    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    2.8158    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    0.7147   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    0.8716   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -0.1621   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459   -1.3117   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -1.4730   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -0.4388   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.5695   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.7905   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.4480   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.1940    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.2427    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -1.1299    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -1.1760   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.7382   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.1388    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.0649   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.2368   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -2.5520   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.1551    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.5746   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.3950    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.1032   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.4439    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    4.5794    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5991    1.7539    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404   -0.1014   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -2.1237   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -2.3884   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.1707   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.9313   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.6256   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 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  1  0
 25 27  1  0
 12 28  1  0
 28  9  1  0
 27 11  1  0
 27 16  2  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv0541 05061310312D          

 28 31  0  0  0  0            999 V2000
   -1.2077    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038554

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3

> <INCHI_KEY>
HPCOINMYMUXGLS-UHFFFAOYSA-N

> <FORMULA>
C21H21NO6

> <MOLECULAR_WEIGHT>
383.3945

> <EXACT_MASS>
383.136887409

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97886674542996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8126389919999992

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.243045170120247

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279769530744748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5675006761058876

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
101.42679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-2-yl}propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038554
     RDKit          3D
Gravacridonediolacetate
 49 52  0  0  0  0  0  0  0  0999 V2000
    7.7143   -0.4931    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.2298    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    1.4635   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.3859    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.3386   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.6029   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -1.7111   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.1778    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.1767   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -0.6769   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.3307   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.4534    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.5883    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    2.6739    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.8228    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.6056    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    1.7486    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    2.8158    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    0.7147   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    0.8716   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -0.1621   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459   -1.3117   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -1.4730   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -0.4388   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.5695   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.7905   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.4480   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.1940    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.2427    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -1.1299    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -1.1760   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.7382   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.1388    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.0649   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.2368   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -2.5520   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.1551    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.5746   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.3950    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.1032   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.4439    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    4.5794    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5991    1.7539    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404   -0.1014   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -2.1237   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -2.3884   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.1707   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.9313   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.6256   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 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  1  0
 25 27  1  0
 12 28  1  0
 28  9  1  0
 27 11  1  0
 27 16  2  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  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      -2.254   6.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.994   6.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.439   5.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.417   2.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.952   4.217   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.379   1.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.448   4.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.602   4.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.790   0.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.819   6.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.787   6.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.875   1.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.363   2.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.409   3.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.294  -0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.324   1.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.093   3.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.333   1.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.867   2.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.837   0.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.956   5.002   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.905   3.741   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.456   8.116   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.760  -1.469   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.303  -0.662   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.918   3.864   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.351   5.574   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.922   2.433   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   14                                                       
CONECT    8   13   17                                                       
CONECT    9   15   16                                                       
CONECT   10   21   27                                                       
CONECT   11    1   23   27                                                  
CONECT   12    6   14   20                                                  
CONECT   13    8   16   19                                                  
CONECT   14    7   12   22                                                  
CONECT   15    9   18   24                                                  
CONECT   16    9   13   28                                                  
CONECT   17    8   21   28                                                  
CONECT   18   15   19   20                                                  
CONECT   19   13   18   22                                                  
CONECT   20   12   18   25                                                  
CONECT   21    2   10   17   26                                             
CONECT   22    3   14   19                                                  
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   10   11                                                       
CONECT   28   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0038554
HETATM    1  C1  UNL     1       7.714  -0.493   0.531  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.477   0.230   0.166  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.511   1.463  -0.088  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.237  -0.386   0.083  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.062   0.339  -0.271  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.896  -0.603  -0.272  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.197  -1.711  -1.266  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.722  -1.178   1.008  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.675   0.177  -0.659  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.380  -0.677  -0.500  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.587   0.331  -0.088  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.118   1.453   0.387  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.496   2.588   0.836  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.853   2.674   0.837  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.514   3.823   1.289  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.583   1.606   0.383  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.952   1.749   0.379  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.510   2.816   0.801  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.712   0.715  -0.091  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.079   0.872  -0.110  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.848  -0.162  -0.602  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.246  -1.312  -1.057  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.850  -1.473  -1.037  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.100  -0.439  -0.544  1.00  0.00           C  
HETATM   25  N1  UNL     1      -2.733  -0.570  -0.531  1.00  0.00           N  
HETATM   26  C20 UNL     1      -2.112  -1.790  -0.926  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.961   0.448  -0.073  1.00  0.00           C  
HETATM   28  O6  UNL     1       1.495   1.194   0.312  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.518   0.243   0.724  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.587  -1.130   1.428  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.058  -1.176  -0.291  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.178   0.738  -1.294  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.922   1.139   0.484  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.228  -2.065  -1.041  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.162  -1.237  -2.276  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.492  -2.552  -1.176  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.511  -2.155   0.906  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.788   0.575  -1.657  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.709  -1.395   0.280  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.259  -1.103  -1.509  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.070   3.444   1.199  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.936   4.579   1.613  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.599   1.754   0.235  1.00  0.00           H  
HETATM   44  H16 UNL     1      -7.940  -0.101  -0.645  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.824  -2.124  -1.443  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.436  -2.388  -1.429  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.349  -2.171  -0.172  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.863  -1.931  -1.961  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.883  -2.626  -0.734  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   33
CONECT    6    7    8    9
CONECT    7   34   35   36
CONECT    8   37
CONECT    9   10   28   38
CONECT   10   11   39   40
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   15   42
CONECT   16   17   27   27
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   26   27
CONECT   26   47   48   49
END

HMDB0038554
     RDKit          3D
Gravacridonediolacetate
 49 52  0  0  0  0  0  0  0  0999 V2000
    7.7143   -0.4931    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.2298    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    1.4635   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.3859    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.3386   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.6029   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -1.7111   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.1778    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.1767   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -0.6769   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.3307   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.4534    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.5883    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    2.6739    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.8228    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.6056    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    1.7486    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    2.8158    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    0.7147   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    0.8716   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -0.1621   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459   -1.3117   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -1.4730   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -0.4388   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.5695   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.7905   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.4480   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.1940    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.2427    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -1.1299    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -1.1760   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.7382   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.1388    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.0649   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.2368   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -2.5520   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.1551    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.5746   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.3950    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.1032   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.4439    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    4.5794    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5991    1.7539    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404   -0.1014   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -2.1237   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -2.3884   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.1707   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.9313   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.6256   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 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  1  0
 25 27  1  0
 12 28  1  0
 28  9  1  0
 27 11  1  0
 27 16  2  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gravacridonediolacetic acid	Generator
2-Hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetic acid	HMDB

Chemical Formula

C₂₁H₂₁NO₆

Average Molecular Weight

383.3945

Monoisotopic Molecular Weight

383.136887409

IUPAC Name

2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetate

Traditional Name

2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-2-yl}propyl acetate

CAS Registry Number

136591-55-4

SMILES

CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O

InChI Identifier

InChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3

InChI Key

HPCOINMYMUXGLS-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
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous amide
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038554)
Cytoplasm (HMDB: HMDB0038554)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038554)

Source

Exogenous

Exogenous (HMDB: HMDB0038554)

Food

Food (HMDB: HMDB0038554)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038554)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038554)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 223 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.81	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.43 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.944	31661259
DarkChem	[M-H]-	184.758	31661259
DeepCCS	[M+H]+	181.837	30932474
DeepCCS	[M-H]-	179.48	30932474
DeepCCS	[M-2H]-	213.456	30932474
DeepCCS	[M+Na]+	188.683	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	195.4	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	195.7	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.	6.32 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2321 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2300.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	462.9 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	468.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	743.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	385.7 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	1348.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.8 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	33.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediolacetate	CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O	4437.6	Standard polar	33892256
Gravacridonediolacetate	CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O	2741.9	Standard non polar	33892256
Gravacridonediolacetate	CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O	3650.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediolacetate,1TMS,isomer #1	CC(=O)OCC(C)(O[Si](C)(C)C)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3325.5	Semi standard non polar	33892256
Gravacridonediolacetate,1TMS,isomer #2	CC(=O)OCC(C)(O)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3345.2	Semi standard non polar	33892256
Gravacridonediolacetate,2TMS,isomer #1	CC(=O)OCC(C)(O[Si](C)(C)C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3322.6	Semi standard non polar	33892256
Gravacridonediolacetate,1TBDMS,isomer #1	CC(=O)OCC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3558.9	Semi standard non polar	33892256
Gravacridonediolacetate,1TBDMS,isomer #2	CC(=O)OCC(C)(O)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3542.8	Semi standard non polar	33892256
Gravacridonediolacetate,2TBDMS,isomer #1	CC(=O)OCC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3754.6	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017941

KNApSAcK ID

Not Available

Chemspider ID

35014601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869341

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 Gravacridonediolacetate (HMDB0038554)

MOL for HMDB0038554 (Gravacridonediolacetate)

3D MOL for HMDB0038554 (Gravacridonediolacetate)

3D SDF for HMDB0038554 (Gravacridonediolacetate)

3D-SDF for HMDB0038554 (Gravacridonediolacetate)

PDB for HMDB0038554 (Gravacridonediolacetate)

3D PDB for HMDB0038554 (Gravacridonediolacetate)

SMILES for HMDB0038554 (Gravacridonediolacetate)

INCHI for HMDB0038554 (Gravacridonediolacetate)

Structure for HMDB0038554 (Gravacridonediolacetate)

3D Structure for HMDB0038554 (Gravacridonediolacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized