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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:43 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029330

Secondary Accession Numbers

HMDB29330

Metabolite Identification

Common Name

Gravacridonetriol

Description

Gravacridonetriol 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 Gravacridonetriol.

Structure

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


  Mrv0541 02241211322D          

 26 29  0  0  0  0            999 V2000
    0.4041    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3058    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 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0029330
     RDKit          3D
Gravacridonetriol
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9484   -1.3681   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.7027   -0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.7830   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.4046   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.4552   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -0.8997   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.2779    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.2218    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.4284    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.9485    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.5085    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1784    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.7268    3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.2763    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.7256    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.0373    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -0.0573    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.3772   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.6508    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.0929   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.1950    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    0.1182   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    1.4321   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    0.9904    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.5551    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.7034    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.2502   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -2.0001   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.8440   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.8456   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.9470   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.9298   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    0.1780    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.2151    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.8081    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.1762   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.3272    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    1.5899   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -1.8688   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -0.1893   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.5523   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    1.3795   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.0485    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    2.0240    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    1.0572    0.8764 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
 22 23  1  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 02241211322D          

 26 29  0  0  0  0            999 V2000
    0.4041    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3058    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 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029330

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

> <INCHI_KEY>
GJDBWKOONRHBIM-UHFFFAOYSA-N

> <FORMULA>
C19H19NO6

> <MOLECULAR_WEIGHT>
357.3573

> <EXACT_MASS>
357.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.957252484466544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.324603615

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.307201339633771

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275607940913696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.138885023330033

> <JCHEM_POLAR_SURFACE_AREA>
110.46000000000001

> <JCHEM_REFRACTIVITY>
93.81899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029330
     RDKit          3D
Gravacridonetriol
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9484   -1.3681   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.7027   -0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.7830   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.4046   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.4552   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -0.8997   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.2779    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.2218    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.4284    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.9485    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.5085    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1784    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.7268    3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.2763    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.7256    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.0373    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -0.0573    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.3772   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.6508    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.0929   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.1950    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    0.1182   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    1.4321   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    0.9904    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.5551    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.7034    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.2502   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -2.0001   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.8440   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.8456   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.9470   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.9298   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    0.1780    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.2151    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.8081    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.1762   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.3272    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    1.5899   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -1.8688   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -0.1893   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.5523   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    1.3795   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.0485    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    2.0240    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    1.0572    0.8764 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
 22 23  1  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  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   1.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.151  -0.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.151  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.057  -2.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.416  -2.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.717  -0.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.661   0.377   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.661   1.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.151   2.340   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.812  -5.210   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.604  -4.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.754  -4.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.057  -6.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.567  -6.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.624  -5.512   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322  -4.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.962  -3.549   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.660  -2.039   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.717  -0.981   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.624  -3.095   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.151   6.569   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.754   5.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.302   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.812   3.397   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.020   4.304   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.207   4.304   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   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029330
HETATM    1  C1  UNL     1       0.948  -1.368  -1.509  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.760  -0.703  -0.543  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.125  -0.783  -0.633  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.730  -1.405  -1.694  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.132  -1.455  -1.764  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.928  -0.900  -0.803  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.346  -0.278   0.255  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.959  -0.222   0.334  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.407   0.428   1.400  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.117   0.949   2.298  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.029   0.509   1.480  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.446   1.178   2.543  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.291   1.727   3.496  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.082   1.276   2.617  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.739   0.726   1.660  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.180   0.037   0.567  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.210  -0.057   0.506  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.304  -0.377  -0.260  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.391   0.651   0.161  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.759   0.093  -0.138  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.932  -1.195   0.336  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.027   0.118  -1.608  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.849   1.432  -2.080  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.769   0.990   0.547  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.068   0.555   0.269  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.127   0.703   1.533  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.591  -2.250  -1.882  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.132  -2.000  -1.081  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.730  -0.844  -2.432  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.171  -1.846  -2.501  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.567  -1.947  -2.602  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.012  -0.930  -0.840  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.932   0.178   1.042  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.916   2.215   4.273  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.371   1.808   3.466  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.240  -0.176  -1.340  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.800  -1.327   0.023  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.264   1.590  -0.376  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.933  -1.869  -0.416  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.082  -0.189  -1.796  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.308  -0.552  -2.122  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.472   1.380  -3.004  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.583   1.048   1.646  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.698   2.024   0.097  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.667   1.057   0.876  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   15   35
CONECT   15   16   26
CONECT   16   17   17   18
CONECT   18   19   36   37
CONECT   19   20   26   38
CONECT   20   21   22   24
CONECT   21   39
CONECT   22   23   40   41
CONECT   23   42
CONECT   24   25   43   44
CONECT   25   45
END

HMDB0029330
     RDKit          3D
Gravacridonetriol
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9484   -1.3681   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.7027   -0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.7830   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.4046   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.4552   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -0.8997   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.2779    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.2218    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.4284    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.9485    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.5085    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1784    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.7268    3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.2763    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.7256    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.0373    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -0.0573    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.3772   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.6508    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.0929   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.1950    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    0.1182   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    1.4321   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    0.9904    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.5551    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.7034    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.2502   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -2.0001   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.8440   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.8456   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.9470   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.9298   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    0.1780    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.2151    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.8081    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.1762   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.3272    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    1.5899   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -1.8688   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -0.1893   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.5523   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    1.3795   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.0485    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    2.0240    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    1.0572    0.8764 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
 22 23  1  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₉H₁₉NO₆

Average Molecular Weight

357.3573

Monoisotopic Molecular Weight

357.121237345

IUPAC Name

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

Traditional Name

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

CAS Registry Number

59086-94-1

SMILES

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

InChI Identifier

InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

InChI Key

GJDBWKOONRHBIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous amide
Vinylogous acid
Oxacycle
Ether
Polyol
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029330)
Cytoplasm (HMDB: HMDB0029330)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029330)

Source

Endogenous

Endogenous (HMDB: HMDB0029330)

Plant

Plant (HMDB: HMDB0029330)

Exogenous

Food

Food (HMDB: HMDB0029330)

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	230 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	136.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.02 g/L	ALOGPS
logP	0.85	ALOGPS
logP	1.32	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.82 m³·mol⁻¹	ChemAxon
Polarizability	36.96 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]+	183.306	31661259
DarkChem	[M-H]-	183.754	31661259
DeepCCS	[M+H]+	175.493	30932474
DeepCCS	[M-H]-	173.135	30932474
DeepCCS	[M-2H]-	207.321	30932474
DeepCCS	[M+Na]+	182.548	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonetriol	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O	4156.4	Standard polar	33892256
Gravacridonetriol	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O	2926.0	Standard non polar	33892256
Gravacridonetriol	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O	3856.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonetriol,1TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(CO)(CO)O[Si](C)(C)C)CC3=C21	3385.4	Semi standard non polar	33892256
Gravacridonetriol,1TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(O)(CO)CO[Si](C)(C)C)CC3=C21	3419.3	Semi standard non polar	33892256
Gravacridonetriol,1TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(O)(CO)CO)CC3=C21	3426.6	Semi standard non polar	33892256
Gravacridonetriol,2TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(CO)(CO)O[Si](C)(C)C)CC3=C21	3359.6	Semi standard non polar	33892256
Gravacridonetriol,2TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(CO)(CO[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	3330.0	Semi standard non polar	33892256
Gravacridonetriol,2TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(O)(CO)CO[Si](C)(C)C)CC3=C21	3387.3	Semi standard non polar	33892256
Gravacridonetriol,2TMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(O)(CO[Si](C)(C)C)CO[Si](C)(C)C)CC3=C21	3370.4	Semi standard non polar	33892256
Gravacridonetriol,3TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(CO)(CO[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	3331.4	Semi standard non polar	33892256
Gravacridonetriol,3TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(CO[Si](C)(C)C)(CO[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	3297.3	Semi standard non polar	33892256
Gravacridonetriol,3TMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(O)(CO[Si](C)(C)C)CO[Si](C)(C)C)CC3=C21	3355.7	Semi standard non polar	33892256
Gravacridonetriol,4TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(CO[Si](C)(C)C)(CO[Si](C)(C)C)O[Si](C)(C)C)CC3=C21	3334.6	Semi standard non polar	33892256
Gravacridonetriol,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(CO)(CO)O[Si](C)(C)C(C)(C)C)CC3=C21	3632.9	Semi standard non polar	33892256
Gravacridonetriol,1TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(O)(CO)CO[Si](C)(C)C(C)(C)C)CC3=C21	3670.0	Semi standard non polar	33892256
Gravacridonetriol,1TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(O)(CO)CO)CC3=C21	3663.4	Semi standard non polar	33892256
Gravacridonetriol,2TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(CO)(CO)O[Si](C)(C)C(C)(C)C)CC3=C21	3817.9	Semi standard non polar	33892256
Gravacridonetriol,2TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(CO)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	3832.7	Semi standard non polar	33892256
Gravacridonetriol,2TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(O)(CO)CO[Si](C)(C)C(C)(C)C)CC3=C21	3833.9	Semi standard non polar	33892256
Gravacridonetriol,2TBDMS,isomer #4	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(O)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CC3=C21	3859.0	Semi standard non polar	33892256
Gravacridonetriol,3TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(CO)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4003.8	Semi standard non polar	33892256
Gravacridonetriol,3TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	3994.2	Semi standard non polar	33892256
Gravacridonetriol,3TBDMS,isomer #3	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(O)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CC3=C21	4009.4	Semi standard non polar	33892256
Gravacridonetriol,4TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=C21	4154.4	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 - Gravacridonetriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7u-9226000000-921ff8b1f21ca7ba9d3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonetriol GC-MS (4 TMS) - 70eV, Positive	splash10-053r-5109048000-31792aab90b9d58add5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonetriol 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 - Gravacridonetriol 10V, Positive-QTOF	splash10-0a4l-1049000000-b8ebafa10828cea3c248	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 20V, Positive-QTOF	splash10-014l-0098000000-99ff5686285f68cfa0fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 40V, Positive-QTOF	splash10-000i-0090000000-2942bec38cd5a935f2b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 10V, Negative-QTOF	splash10-0a4i-1019000000-126d75afce952a1615fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 20V, Negative-QTOF	splash10-0cfr-2098000000-47701ce000105b953700	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 40V, Negative-QTOF	splash10-05g0-6090000000-d0f67d3be396864dc40b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 10V, Positive-QTOF	splash10-0a4i-0009000000-3f84113d623e63efa199	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 20V, Positive-QTOF	splash10-0a4i-0019000000-b7354add2bef9d609e87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 40V, Positive-QTOF	splash10-014i-0091000000-465a5b165ffc41fe40fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 10V, Negative-QTOF	splash10-0a4i-0009000000-0d0b8828137d86752b9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 20V, Negative-QTOF	splash10-0a4i-3097000000-15b61be617622723859f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonetriol 40V, Negative-QTOF	splash10-0gw0-0090000000-76ee179d5b259af72af4	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

FDB000391

KNApSAcK ID

C00052300

Chemspider ID

10202285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21586648

PDB ID

Not Available

ChEBI ID

666910

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808451

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 Gravacridonetriol (HMDB0029330)

MOL for HMDB0029330 (Gravacridonetriol)

3D MOL for HMDB0029330 (Gravacridonetriol)

3D SDF for HMDB0029330 (Gravacridonetriol)

3D-SDF for HMDB0029330 (Gravacridonetriol)

PDB for HMDB0029330 (Gravacridonetriol)

3D PDB for HMDB0029330 (Gravacridonetriol)

SMILES for HMDB0029330 (Gravacridonetriol)

INCHI for HMDB0029330 (Gravacridonetriol)

Structure for HMDB0029330 (Gravacridonetriol)

3D Structure for HMDB0029330 (Gravacridonetriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra