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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:42 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029328

Secondary Accession Numbers

HMDB29328

Metabolite Identification

Common Name

Gravacridonediol glucoside

Description

Gravacridonediol glucoside 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. Based on a literature review very few articles have been published on Gravacridonediol glucoside.

Structure

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


  Mrv0541 05061304442D          

 36 40  0  0  0  0            999 V2000
    1.0274    2.0701    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
    0.2868    6.7654    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
    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
    0.1098    5.9596    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
   -0.6766    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.5976    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
   -0.3225    7.3216    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
   -1.2859    6.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    4.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    4.0414    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
    0.7191    5.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27  9  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 10  1  0  0  0  0
 34 24  1  0  0  0  0
 35 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0029328
     RDKit          3D
Gravacridonediol glucoside
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.7613    1.3933   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.7126   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    0.7790   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    1.5461   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.6157   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    0.9264   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    0.1586    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    0.0836    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075   -0.6628    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -1.2782    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.7057    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.4448    2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -2.1240    3.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.5021    2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8099    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.0614    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.0099    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.5404   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.3364    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.0864   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -1.1997   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.1545   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    0.2798    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    0.3274    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -0.7127    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -1.1614    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.1507    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144   -0.7703    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    0.1531    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.3773   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.6371   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -0.5718   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3810   -1.8670   -1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -0.4186   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.8796   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.7380    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.4544   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7534   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.4273   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.1177   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.2157   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    0.9532   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588   -0.4012    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.6639    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0810    3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.6532   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.0551   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    1.2164    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.2565   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -1.4034   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -2.0913   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.0872   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -0.4876    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2892    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.5961    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    0.6954    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -1.6420    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -1.1935    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -0.0526    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    0.3664   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    2.3550   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -0.2143   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -2.5422   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -1.1153   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    0.9094   -2.4581 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 19 36  1  0
 17  2  1  0
 34 25  1  0
  8  3  1  0
 17 11  1  0
 36 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
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 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
M  END


  Mrv0541 05061304442D          

 36 40  0  0  0  0            999 V2000
    1.0274    2.0701    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
    0.2868    6.7654    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
    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
    0.1098    5.9596    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
   -0.6766    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.5976    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
   -0.3225    7.3216    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
   -1.2859    6.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    4.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    4.0414    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
    0.7191    5.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
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 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
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 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27  9  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 10  1  0  0  0  0
 34 24  1  0  0  0  0
 35 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029328

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3

> <INCHI_KEY>
JWQLKRFRUYIERF-UHFFFAOYSA-N

> <FORMULA>
C25H29NO10

> <MOLECULAR_WEIGHT>
503.4985

> <EXACT_MASS>
503.179146153

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4208934520546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.6006779359999997

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.178408386006675

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.274730517059247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423667309

> <JCHEM_POLAR_SURFACE_AREA>
169.37999999999997

> <JCHEM_REFRACTIVITY>
124.68859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029328
     RDKit          3D
Gravacridonediol glucoside
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.7613    1.3933   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.7126   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    0.7790   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    1.5461   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.6157   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    0.9264   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    0.1586    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    0.0836    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075   -0.6628    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -1.2782    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.7057    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.4448    2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -2.1240    3.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.5021    2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8099    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.0614    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.0099    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.5404   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.3364    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.0864   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -1.1997   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.1545   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    0.2798    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    0.3274    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -0.7127    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -1.1614    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.1507    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144   -0.7703    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    0.1531    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.3773   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.6371   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -0.5718   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3810   -1.8670   -1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -0.4186   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.8796   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.7380    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.4544   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7534   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.4273   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.1177   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.2157   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    0.9532   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588   -0.4012    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.6639    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0810    3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.6532   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.0551   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    1.2164    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.2565   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -1.4034   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -2.0913   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.0872   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -0.4876    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2892    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.5961    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    0.6954    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -1.6420    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -1.1935    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -0.0526    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    0.3664   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    2.3550   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -0.2143   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -2.5422   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -1.1153   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    0.9094   -2.4581 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 19 36  1  0
 17  2  1  0
 34 25  1  0
  8  3  1  0
 17 11  1  0
 36 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  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       1.918   3.864   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.439   5.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.417   2.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.952   4.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.379   1.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.448   4.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.602   4.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.790   0.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.535  12.629   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      10.875   1.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.363   2.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.409   3.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.294  -0.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.324   1.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.205  11.125   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      -1.263  10.659   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.593   9.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.456   8.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.012   8.582   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.956   5.002   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.905   3.741   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -0.602  13.667   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.760  -1.469   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.303  -0.662   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.400  11.697   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.061   8.689   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.787   6.612   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.994   6.139   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.149   7.544   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.922   2.433   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.342  10.086   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   13                                                       
CONECT    7   12   17                                                       
CONECT    8   14   15                                                       
CONECT    9   16   27                                                       
CONECT   10   25   34                                                       
CONECT   11    5   13   20                                                  
CONECT   12    7   15   19                                                  
CONECT   13    6   11   26                                                  
CONECT   14    8   18   28                                                  
CONECT   15    8   12   35                                                  
CONECT   16    9   21   36                                                  
CONECT   17    7   25   35                                                  
CONECT   18   14   19   20                                                  
CONECT   19   12   18   26                                                  
CONECT   20   11   18   29                                                  
CONECT   21   16   22   30                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   34   36                                                  
CONECT   25    1   10   17   33                                             
CONECT   26    2   13   19                                                  
CONECT   27    9                                                            
CONECT   28   14                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   25                                                            
CONECT   34   10   24                                                       
CONECT   35   15   17                                                       
CONECT   36   16   24                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0029328
HETATM    1  C1  UNL     1       3.761   1.393  -1.709  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.549   0.713  -0.696  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.922   0.779  -0.775  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.535   1.546  -1.744  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.919   1.616  -1.798  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.678   0.926  -0.892  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.093   0.159   0.082  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.712   0.084   0.145  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.107  -0.663   1.127  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.849  -1.278   1.938  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.738  -0.706   1.183  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.166  -1.445   2.216  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.003  -2.124   3.108  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.826  -1.502   2.351  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.056  -0.810   1.438  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.568  -0.061   0.390  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.939  -0.010   0.261  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.476   0.540  -0.370  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.340   0.336   0.605  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.017   0.086  -0.015  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.032  -1.200  -0.724  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.232   1.155  -0.917  1.00  0.00           O  
HETATM   23  C19 UNL     1      -2.089   0.280   1.046  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.354   0.327   0.659  1.00  0.00           O  
HETATM   25  C20 UNL     1      -4.002  -0.713   0.093  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.089  -1.161   0.874  1.00  0.00           O  
HETATM   27  C21 UNL     1      -6.031  -0.151   1.045  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.214  -0.770   1.759  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.227   0.153   1.985  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.526   0.377  -0.286  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.056   1.637  -0.579  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.990  -0.572  -1.361  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.381  -1.867  -1.061  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.470  -0.419  -1.325  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.205   0.880  -1.704  1.00  0.00           O  
HETATM   36  O10 UNL     1       0.685  -0.738   1.408  1.00  0.00           O  
HETATM   37  H1  UNL     1       4.434   1.454  -2.634  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.968   0.753  -2.157  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.534   2.427  -1.527  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.951   2.118  -2.448  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.356   2.216  -2.558  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.773   0.953  -0.900  1.00  0.00           H  
HETATM   43  H7  UNL     1       8.659  -0.401   0.818  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.600  -2.664   3.863  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.360  -2.081   3.160  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.557   1.653  -0.453  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.134   0.055  -1.270  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.211   1.216   1.281  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.717  -1.256  -1.618  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.022  -1.403  -1.202  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.135  -2.091  -0.053  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.646   1.087  -1.697  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.980  -0.488   1.855  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.825   1.289   1.505  1.00  0.00           H  
HETATM   55  H19 UNL     1      -3.352  -1.596   0.017  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.676   0.695   1.634  1.00  0.00           H  
HETATM   57  H21 UNL     1      -7.543  -1.642   1.160  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.838  -1.194   2.735  1.00  0.00           H  
HETATM   59  H23 UNL     1      -8.963  -0.053   1.370  1.00  0.00           H  
HETATM   60  H24 UNL     1      -7.625   0.366  -0.371  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.478   2.355  -0.060  1.00  0.00           H  
HETATM   62  H26 UNL     1      -6.392  -0.214  -2.318  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.721  -2.542  -1.358  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.053  -1.115  -2.073  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.580   0.909  -2.458  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   44
CONECT   14   15   15   45
CONECT   15   16   36
CONECT   16   17   17   18
CONECT   18   19   46   47
CONECT   19   20   36   48
CONECT   20   21   22   23
CONECT   21   49   50   51
CONECT   22   52
CONECT   23   24   53   54
CONECT   24   25
CONECT   25   26   34   55
CONECT   26   27
CONECT   27   28   30   56
CONECT   28   29   57   58
CONECT   29   59
CONECT   30   31   32   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   64
CONECT   35   65
END

HMDB0029328
     RDKit          3D
Gravacridonediol glucoside
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.7613    1.3933   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.7126   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    0.7790   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    1.5461   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.6157   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    0.9264   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    0.1586    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    0.0836    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075   -0.6628    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -1.2782    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.7057    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.4448    2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -2.1240    3.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.5021    2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8099    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.0614    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.0099    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.5404   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.3364    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.0864   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -1.1997   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.1545   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    0.2798    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    0.3274    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -0.7127    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -1.1614    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.1507    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144   -0.7703    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    0.1531    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.3773   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.6371   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -0.5718   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3810   -1.8670   -1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -0.4186   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.8796   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.7380    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.4544   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7534   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.4273   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.1177   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.2157   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    0.9532   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588   -0.4012    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.6639    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0810    3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.6532   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.0551   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    1.2164    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.2565   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -1.4034   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -2.0913   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.0872   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -0.4876    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2892    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.5961    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    0.6954    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -1.6420    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -1.1935    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -0.0526    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    0.3664   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    2.3550   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -0.2143   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -2.5422   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -1.1153   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    0.9094   -2.4581 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 19 36  1  0
 17  2  1  0
 34 25  1  0
  8  3  1  0
 17 11  1  0
 36 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₉NO₁₀

Average Molecular Weight

503.4985

Monoisotopic Molecular Weight

503.179146153

IUPAC Name

5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

Traditional Name

5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

CAS Registry Number

59086-97-4

SMILES

CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3

InChI Key

JWQLKRFRUYIERF-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
Vinylogous amide
Vinylogous acid
Chlorohydrin
Halohydrin
Ether
Oxacycle
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alkyl halide
Alkyl chloride
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029328)
Cytoplasm (HMDB: HMDB0029328)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029328)

Source

Endogenous

Endogenous (HMDB: HMDB0029328)

Plant

Plant (HMDB: HMDB0029328)

Exogenous

Food

Food (HMDB: HMDB0029328)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

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	1.7 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.69 m³·mol⁻¹	ChemAxon
Polarizability	51.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.12	31661259
DarkChem	[M-H]-	211.437	31661259
DeepCCS	[M+H]+	202.173	30932474
DeepCCS	[M-H]-	199.778	30932474
DeepCCS	[M-2H]-	232.661	30932474
DeepCCS	[M+Na]+	208.086	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	219.1	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediol glucoside	CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O	4655.3	Standard polar	33892256
Gravacridonediol glucoside	CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O	3833.6	Standard non polar	33892256
Gravacridonediol glucoside	CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O	4779.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediol glucoside,1TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O)O[Si](C)(C)C)CC3=C21	4545.5	Semi standard non polar	33892256
Gravacridonediol glucoside,1TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)CC3=C21	4487.8	Semi standard non polar	33892256
Gravacridonediol glucoside,1TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)CC3=C21	4457.6	Semi standard non polar	33892256
Gravacridonediol glucoside,1TMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)CC3=C21	4442.8	Semi standard non polar	33892256
Gravacridonediol glucoside,1TMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)CC3=C21	4446.5	Semi standard non polar	33892256
Gravacridonediol glucoside,1TMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O)C4O)CC3=C21	4513.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O)O[Si](C)(C)C)CC3=C21	4459.7	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #10	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)CC3=C21	4362.7	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #11	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC3=C21	4329.1	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #12	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC3=C21	4324.9	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #13	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)CC3=C21	4332.7	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #14	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4352.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #15	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)CC3=C21	4339.5	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)O[Si](C)(C)C)CC3=C21	4424.9	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)O[Si](C)(C)C)CC3=C21	4405.8	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4374.6	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4387.9	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)CC3=C21	4394.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #7	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)CC3=C21	4368.2	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #8	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)CC3=C21	4339.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TMS,isomer #9	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)CC3=C21	4346.1	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)O[Si](C)(C)C)CC3=C21	4354.2	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #10	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4315.8	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #11	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)CC3=C21	4298.2	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #12	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)CC3=C21	4270.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #13	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)CC3=C21	4277.5	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #14	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC3=C21	4296.2	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #15	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC3=C21	4299.6	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #16	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4300.7	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #17	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC3=C21	4254.4	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #18	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC3=C21	4256.7	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #19	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4290.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)O[Si](C)(C)C)CC3=C21	4337.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #20	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4272.6	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4295.7	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4311.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)O[Si](C)(C)C)CC3=C21	4344.3	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4303.1	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #7	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4322.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #8	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4300.2	Semi standard non polar	33892256
Gravacridonediol glucoside,3TMS,isomer #9	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4302.9	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)O[Si](C)(C)C)CC3=C21	4281.3	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #10	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4257.7	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #11	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC3=C21	4238.3	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #12	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC3=C21	4244.8	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #13	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4242.2	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #14	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4295.6	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #15	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4219.9	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4239.3	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4257.6	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4222.8	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4233.0	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4238.2	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #7	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4273.6	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #8	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4298.1	Semi standard non polar	33892256
Gravacridonediol glucoside,4TMS,isomer #9	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4278.5	Semi standard non polar	33892256
Gravacridonediol glucoside,5TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)O[Si](C)(C)C)CC3=C21	4226.2	Semi standard non polar	33892256
Gravacridonediol glucoside,5TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4240.2	Semi standard non polar	33892256
Gravacridonediol glucoside,5TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4228.1	Semi standard non polar	33892256
Gravacridonediol glucoside,5TMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4181.2	Semi standard non polar	33892256
Gravacridonediol glucoside,5TMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	4289.5	Semi standard non polar	33892256
Gravacridonediol glucoside,5TMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC3=C21	4238.7	Semi standard non polar	33892256
Gravacridonediol glucoside,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4755.6	Semi standard non polar	33892256
Gravacridonediol glucoside,1TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)CC3=C21	4693.2	Semi standard non polar	33892256
Gravacridonediol glucoside,1TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC3=C21	4689.2	Semi standard non polar	33892256
Gravacridonediol glucoside,1TBDMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4668.4	Semi standard non polar	33892256
Gravacridonediol glucoside,1TBDMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4674.9	Semi standard non polar	33892256
Gravacridonediol glucoside,1TBDMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O)C4O)CC3=C21	4689.6	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4852.8	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #10	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC3=C21	4788.7	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #11	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4764.8	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #12	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4773.9	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #13	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4749.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #14	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4788.9	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #15	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4765.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4855.2	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4853.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4819.1	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4831.3	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)CC3=C21	4781.1	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #7	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC3=C21	4798.0	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #8	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4761.2	Semi standard non polar	33892256
Gravacridonediol glucoside,2TBDMS,isomer #9	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4778.0	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4949.1	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #10	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4921.3	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #11	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC3=C21	4910.3	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #12	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4877.0	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #13	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4880.0	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #14	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4881.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #15	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4894.6	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #16	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4887.4	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #17	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CC3=C21	4871.1	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #18	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4880.7	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #19	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4891.2	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4970.0	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #20	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CC3=C21	4891.7	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4932.6	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4934.8	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #5	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4942.9	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #6	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4903.8	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #7	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4921.5	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #8	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)O[Si](C)(C)C(C)(C)C)CC3=C21	4899.6	Semi standard non polar	33892256
Gravacridonediol glucoside,3TBDMS,isomer #9	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4909.7	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 - Gravacridonediol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9412800000-def0feb94bf42dd0870d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-001r-3733009000-e1fe8f0e0b3bcf60783e	2017-10-06	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 - Gravacridonediol glucoside 10V, Positive-QTOF	splash10-0udr-0195750000-853df521634b95a16dca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 20V, Positive-QTOF	splash10-0fkc-0249200000-ab6098130cbde753e407	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 40V, Positive-QTOF	splash10-0f7c-0090000000-22b837029d9a236f02a3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 10V, Negative-QTOF	splash10-0udi-3636390000-e04e3969d9001f76c7b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 20V, Negative-QTOF	splash10-03l0-5946510000-8cc777ac96bbf0703adf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 40V, Negative-QTOF	splash10-00r6-9660000000-c4f3bf3dbede86837a0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 10V, Positive-QTOF	splash10-0fkc-0209140000-b39aef58e3991c0687d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 20V, Positive-QTOF	splash10-00di-1009000000-14f0693aecf592164a64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 40V, Positive-QTOF	splash10-06e9-6049000000-70cf2c1214d4cb21a077	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 10V, Negative-QTOF	splash10-0udi-0000190000-99be72ea38753e7b2279	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 20V, Negative-QTOF	splash10-0udl-9736360000-f8a63b594e26da6add20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol glucoside 40V, Negative-QTOF	splash10-0pb9-7093020000-1352d4ed14ad7d0f49c5	2021-09-24	Wishart Lab	View Spectrum

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

FDB000389

KNApSAcK ID

C00024262

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750850

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 Gravacridonediol glucoside (HMDB0029328)

MOL for HMDB0029328 (Gravacridonediol glucoside)

3D MOL for HMDB0029328 (Gravacridonediol glucoside)

3D SDF for HMDB0029328 (Gravacridonediol glucoside)

3D-SDF for HMDB0029328 (Gravacridonediol glucoside)

PDB for HMDB0029328 (Gravacridonediol glucoside)

3D PDB for HMDB0029328 (Gravacridonediol glucoside)

SMILES for HMDB0029328 (Gravacridonediol glucoside)

INCHI for HMDB0029328 (Gravacridonediol glucoside)

Structure for HMDB0029328 (Gravacridonediol glucoside)

3D Structure for HMDB0029328 (Gravacridonediol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra