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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:41 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029326

Secondary Accession Numbers

HMDB29326

Metabolite Identification

Common Name

Gravacridonediol

Description

Gravacridonediol 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 a significant number of articles have been published on Gravacridonediol.

Structure

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


  Mrv0541 02241208512D          

 25 28  0  0  0  0            999 V2000
    0.4041    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -3.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    3.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0029326
     RDKit          3D
Gravacridonediol
 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8244    2.0331    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.8557    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.9503   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    2.1767   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    2.2866   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.1728   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.0494   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.1726    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.4006    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -2.4562    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.5323    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.7710    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -3.8827    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -2.8807    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.7426    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.4441    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -0.3727    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    0.4477    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.4472   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.1428   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.8182   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    1.2913   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.4979    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    0.9879    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -1.6103    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.0213    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    2.4785   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.8457    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    3.0895   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    3.2725   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    1.2991   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.9254   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -4.7988    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -3.8765    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.3483   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    0.6494    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -0.6191   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.4552   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.8589   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.7606   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.1971   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.4069    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    1.3161    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.9215    0.6385 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
 19 25  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv0541 02241208512D          

 25 28  0  0  0  0            999 V2000
    0.4041    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -3.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    3.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029326

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3

> <INCHI_KEY>
RQAGSTDFTGSIGB-UHFFFAOYSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.3579

> <EXACT_MASS>
341.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.959891424839014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.3715135816666657

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238528601162834

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279767296060381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1037401493887318

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
92.2753

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029326
     RDKit          3D
Gravacridonediol
 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8244    2.0331    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.8557    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.9503   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    2.1767   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    2.2866   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.1728   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.0494   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.1726    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.4006    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -2.4562    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.5323    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.7710    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -3.8827    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -2.8807    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.7426    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.4441    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -0.3727    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    0.4477    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.4472   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.1428   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.8182   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    1.2913   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.4979    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    0.9879    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -1.6103    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.0213    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    2.4785   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.8457    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    3.0895   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    3.2725   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    1.2991   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.9254   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -4.7988    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -3.8765    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.3483   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    0.6494    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -0.6191   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.4552   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.8589   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.7606   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.1971   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.4069    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    1.3161    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.9215    0.6385 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
 19 25  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.754   1.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.151   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.151  -1.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.057  -2.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.416  -2.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.717  -0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.661   0.453   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.661   1.963   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.151   2.415   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.812  -5.133   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.754  -4.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.754  -4.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.057  -6.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.567  -6.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.624  -5.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322  -3.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.962  -3.473   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.509  -1.963   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.717  -1.056   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.624  -3.020   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.151   6.493   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.754   5.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.302   3.926   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.812   3.473   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.207   4.378   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   23                                                  
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20    5                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23    9   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0029326
HETATM    1  C1  UNL     1       0.824   2.033   0.088  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.656   0.856   0.034  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.021   0.950  -0.015  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.636   2.177  -0.129  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.033   2.287  -0.196  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.822   1.173  -0.151  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.185  -0.049  -0.039  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.825  -0.173   0.028  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.253  -1.401   0.118  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.936  -2.456   0.162  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.868  -1.532   0.166  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.297  -2.771   0.239  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.117  -3.883   0.285  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.064  -2.881   0.266  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.833  -1.743   0.216  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.292  -0.444   0.141  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.095  -0.373   0.120  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.371   0.448   0.073  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.493  -0.447  -0.514  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.830   0.143  -0.357  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.856  -0.818  -0.921  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.893   1.291  -1.172  1.00  0.00           O  
HETATM   23  C19 UNL     1      -4.238   0.498   1.024  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.564   0.988   0.956  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.240  -1.610   0.229  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.122   2.021   0.953  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.523   2.479  -0.836  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.520   2.846   0.509  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.067   3.090  -0.193  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.472   3.272  -0.284  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.884   1.299  -0.204  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.838  -0.925  -0.005  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.719  -4.799   0.339  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.479  -3.876   0.326  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.474   1.348  -0.484  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.774   0.649   1.114  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.218  -0.619  -1.567  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.865  -0.455  -0.626  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.670  -1.859  -0.603  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.807  -0.761  -2.027  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.319   1.197  -1.974  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.294  -0.407   1.659  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.660   1.316   1.493  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.477   1.921   0.639  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   34
CONECT   15   16   25
CONECT   16   17   17   18
CONECT   18   19   35   36
CONECT   19   20   25   37
CONECT   20   21   22   23
CONECT   21   38   39   40
CONECT   22   41
CONECT   23   24   42   43
CONECT   24   44
END

HMDB0029326
     RDKit          3D
Gravacridonediol
 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8244    2.0331    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.8557    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.9503   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    2.1767   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    2.2866   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.1728   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.0494   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.1726    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.4006    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -2.4562    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.5323    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.7710    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -3.8827    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -2.8807    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.7426    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.4441    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -0.3727    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    0.4477    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.4472   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.1428   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.8182   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    1.2913   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.4979    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    0.9879    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -1.6103    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.0213    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    2.4785   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.8457    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    3.0895   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    3.2725   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    1.2991   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.9254   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -4.7988    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -3.8765    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.3483   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    0.6494    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -0.6191   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.4552   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.8589   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.7606   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.1971   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.4069    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    1.3161    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.9215    0.6385 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
 19 25  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1,2-Dihydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one	HMDB

Chemical Formula

C₁₉H₁₉NO₅

Average Molecular Weight

341.3579

Monoisotopic Molecular Weight

341.126322723

IUPAC Name

2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

Traditional Name

2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

CAS Registry Number

37551-75-0

SMILES

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

InChI Identifier

InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3

InChI Key

RQAGSTDFTGSIGB-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
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
1,2-diol
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Alcohol
Organic nitrogen 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: HMDB0029326)
Cytoplasm (HMDB: HMDB0029326)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029326)

Source

Endogenous

Endogenous (HMDB: HMDB0029326)

Plant

Plant (HMDB: HMDB0029326)

Exogenous

Food

Food (HMDB: HMDB0029326)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	246 - 250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	1.8	ALOGPS
logP	2.37	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.28 m³·mol⁻¹	ChemAxon
Polarizability	35.96 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]+	179.657	31661259
DarkChem	[M-H]-	180.342	31661259
DeepCCS	[M+H]+	174.517	30932474
DeepCCS	[M-H]-	172.159	30932474
DeepCCS	[M-2H]-	206.078	30932474
DeepCCS	[M+Na]+	181.306	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.6	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediol	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O	4059.0	Standard polar	33892256
Gravacridonediol	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O	2914.5	Standard non polar	33892256
Gravacridonediol	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O	3612.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediol,1TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(CO)O[Si](C)(C)C)CC3=C21	3239.6	Semi standard non polar	33892256
Gravacridonediol,1TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)CO[Si](C)(C)C)CC3=C21	3243.7	Semi standard non polar	33892256
Gravacridonediol,1TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)CO)CC3=C21	3239.7	Semi standard non polar	33892256
Gravacridonediol,2TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(CO)O[Si](C)(C)C)CC3=C21	3221.3	Semi standard non polar	33892256
Gravacridonediol,2TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	3173.8	Semi standard non polar	33892256
Gravacridonediol,2TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(O)CO[Si](C)(C)C)CC3=C21	3216.7	Semi standard non polar	33892256
Gravacridonediol,3TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	3180.7	Semi standard non polar	33892256
Gravacridonediol,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(CO)O[Si](C)(C)C(C)(C)C)CC3=C21	3475.5	Semi standard non polar	33892256
Gravacridonediol,1TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(O)CO[Si](C)(C)C(C)(C)C)CC3=C21	3462.5	Semi standard non polar	33892256
Gravacridonediol,1TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)CO)CC3=C21	3455.4	Semi standard non polar	33892256
Gravacridonediol,2TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(CO)O[Si](C)(C)C(C)(C)C)CC3=C21	3671.5	Semi standard non polar	33892256
Gravacridonediol,2TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	3655.7	Semi standard non polar	33892256
Gravacridonediol,2TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(O)CO[Si](C)(C)C(C)(C)C)CC3=C21	3650.3	Semi standard non polar	33892256
Gravacridonediol,3TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	3841.6	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05iu-8219000000-019438613c1870d65e7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol GC-MS (3 TMS) - 70eV, Positive	splash10-0fr6-4591670000-e85f641a03b8ea9accd1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 10V, Positive-QTOF	splash10-006x-1039000000-40643f7746f8df35deb1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 20V, Positive-QTOF	splash10-0l6u-0069000000-2611e486369562b11050	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 40V, Positive-QTOF	splash10-0udi-1090000000-f9567eb29d3c50a25231	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 10V, Negative-QTOF	splash10-0006-0019000000-fdca01eac738804371e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 20V, Negative-QTOF	splash10-044l-2079000000-cc581042ecc887b828f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 40V, Negative-QTOF	splash10-0ab9-9070000000-07dbfec978be7cd7862f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 10V, Negative-QTOF	splash10-0006-0009000000-b4d6ebf10ab0bbad294f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 20V, Negative-QTOF	splash10-00kf-3079000000-b05a70298bc30c5c336f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 40V, Negative-QTOF	splash10-0w2i-0190000000-c8c521bbb8651231c0ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 10V, Positive-QTOF	splash10-0006-0009000000-7dee804b2ecea8b5e88f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 20V, Positive-QTOF	splash10-0006-0019000000-cf41f5b71904da5c8343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol 40V, Positive-QTOF	splash10-0ldl-1192000000-df17adf272f7c68c38d9	2021-09-22	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

FDB000387

KNApSAcK ID

C00050597

Chemspider ID

4476568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317836

PDB ID

Not Available

ChEBI ID

656299

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 (HMDB0029326)

MOL for HMDB0029326 (Gravacridonediol)

3D MOL for HMDB0029326 (Gravacridonediol)

3D SDF for HMDB0029326 (Gravacridonediol)

3D-SDF for HMDB0029326 (Gravacridonediol)

PDB for HMDB0029326 (Gravacridonediol)

3D PDB for HMDB0029326 (Gravacridonediol)

SMILES for HMDB0029326 (Gravacridonediol)

INCHI for HMDB0029326 (Gravacridonediol)

Structure for HMDB0029326 (Gravacridonediol)

3D Structure for HMDB0029326 (Gravacridonediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra