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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

HMDB0029327

Secondary Accession Numbers

HMDB29327

Metabolite Identification

Common Name

Gravacridonediol methyl ether

Description

Gravacridonediol methyl ether 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 methyl ether.

Structure

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


  Mrv0541 02241208562D          

 26 29  0  0  0  0            999 V2000
    0.4038    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -2.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    3.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    2.3465    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 24  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0029327
     RDKit          3D
Gravacridonediol methyl ether
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.8907    0.1985   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    0.1554   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.5765   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.0985   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.1412    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.4799   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.4124    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.0193   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -0.1335    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.2906    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -0.4433    2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4367    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5883    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.2813    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.2607    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -0.3978    2.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.0844    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -0.0433    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.1514   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.3027   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.2591   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.0631   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.0351   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.1220   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.1329    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.2711    1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.1636   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -0.5239   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.2110   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.6934   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    0.4965   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.9504    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.7462    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    0.4117    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.9695    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.4688    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    0.8501   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.9510   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.5674    3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -0.6993    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.1642    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580    0.1841   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837    0.4596   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.4064   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.1127   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.6666   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.2901   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 10 26  1  0
 26  7  1  0
 25  9  1  0
 25 14  2  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
M  END


  Mrv0541 02241208562D          

 26 29  0  0  0  0            999 V2000
    0.4038    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -2.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    3.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    2.3465    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 24  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029327

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3

> <INCHI_KEY>
YYTVGIBSAJVHGD-UHFFFAOYSA-N

> <FORMULA>
C20H21NO5

> <MOLECULAR_WEIGHT>
355.3844

> <EXACT_MASS>
355.141972787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.024041022132565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.0146400853333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268459383727407

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279798309316819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5563727246204264

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
97.02650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029327
     RDKit          3D
Gravacridonediol methyl ether
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.8907    0.1985   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    0.1554   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.5765   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.0985   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.1412    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.4799   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.4124    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.0193   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -0.1335    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.2906    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -0.4433    2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4367    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5883    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.2813    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.2607    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -0.3978    2.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.0844    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -0.0433    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.1514   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.3027   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.2591   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.0631   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.0351   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.1220   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.1329    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.2711    1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.1636   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -0.5239   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.2110   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.6934   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    0.4965   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.9504    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.7462    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    0.4117    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.9695    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.4688    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    0.8501   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.9510   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.5674    3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -0.6993    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.1642    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580    0.1841   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837    0.4596   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.4064   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.1127   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.6666   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.2901   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 10 26  1  0
 26  7  1  0
 25  9  1  0
 25 14  2  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  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      -0.150   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.150  -1.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.057  -2.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.417  -2.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.718  -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      -0.150   2.417   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.813  -5.135   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.755  -4.078   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       1.056  -6.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.568  -6.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.625  -5.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.323  -3.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.963  -3.473   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.510  -1.963   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.718  -1.056   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.625  -3.020   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.360   5.740   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.150   6.495   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.754   5.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.301   3.927   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.811   3.475   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.208   4.380   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   24                                                  
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   22   24                                                       
CONECT   24    9   23   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029327
HETATM    1  C1  UNL     1       5.891   0.199  -2.044  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.588   0.155  -2.455  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.602   0.577  -1.641  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.424  -0.099  -0.322  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.503   0.141   0.660  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.240  -1.480  -0.545  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.133   0.412   0.316  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.904   0.019  -0.541  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.085  -0.133   0.509  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.563  -0.291   1.709  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.103  -0.443   2.929  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.463  -0.437   2.943  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.159  -0.588   4.160  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.150  -0.281   1.762  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.517  -0.261   1.862  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.098  -0.398   2.957  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.238  -0.084   0.719  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.623  -0.043   0.811  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.382   0.151  -0.315  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.744   0.303  -1.516  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.357   0.259  -1.594  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.564   0.063  -0.484  1.00  0.00           C  
HETATM   23  N1  UNL     1      -2.192   0.035  -0.555  1.00  0.00           N  
HETATM   24  C19 UNL     1      -1.534   0.122  -1.837  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.487  -0.133   0.564  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.931  -0.271   1.508  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.501  -0.164  -2.934  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.138  -0.524  -1.226  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.262   1.211  -1.804  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.732   1.693  -1.443  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.629   0.496  -2.203  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.180   0.950   0.317  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.158  -0.746   0.876  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.097   0.412   1.676  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.214  -1.970   0.315  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.232   1.469   0.485  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.832   0.850  -1.226  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.273  -0.951  -0.992  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.439  -0.567   3.861  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.626  -0.699   5.001  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.125  -0.164   1.772  1.00  0.00           H  
HETATM   42  H16 UNL     1      -7.458   0.184  -0.252  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.284   0.460  -2.437  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.879   0.406  -2.554  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.330   1.113  -2.210  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.771  -0.667  -2.006  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.300  -0.290  -2.578  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4   30   31
CONECT    4    5    6    7
CONECT    5   32   33   34
CONECT    6   35
CONECT    7    8   26   36
CONECT    8    9   37   38
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   25   25
CONECT   15   16   16   17
CONECT   17   18   18   22
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   24   25
CONECT   24   45   46   47
END

HMDB0029327
     RDKit          3D
Gravacridonediol methyl ether
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.8907    0.1985   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    0.1554   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.5765   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.0985   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.1412    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.4799   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.4124    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.0193   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -0.1335    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.2906    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -0.4433    2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4367    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5883    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.2813    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.2607    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -0.3978    2.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.0844    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -0.0433    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.1514   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.3027   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.2591   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.0631   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.0351   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.1220   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.1329    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.2711    1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.1636   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -0.5239   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.2110   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.6934   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    0.4965   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.9504    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.7462    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    0.4117    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.9695    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.4688    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    0.8501   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.9510   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.5674    3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -0.6993    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.1642    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580    0.1841   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837    0.4596   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.4064   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.1127   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.6666   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.2901   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 10 26  1  0
 26  7  1  0
 25  9  1  0
 25 14  2  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁NO₅

Average Molecular Weight

355.3844

Monoisotopic Molecular Weight

355.141972787

IUPAC Name

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

Traditional Name

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

CAS Registry Number

37551-76-1

SMILES

COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O

InChI Identifier

InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3

InChI Key

YYTVGIBSAJVHGD-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
Oxacycle
Azacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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: HMDB0029327)
Cytoplasm (HMDB: HMDB0029327)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029327)

Source

Endogenous

Endogenous (HMDB: HMDB0029327)

Plant

Plant (HMDB: HMDB0029327)

Exogenous

Food

Food (HMDB: HMDB0029327)

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	219 - 221 °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	0.3 g/L	ALOGPS
logP	2.28	ALOGPS
logP	3.01	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.03 m³·mol⁻¹	ChemAxon
Polarizability	38.02 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]+	184.671	31661259
DarkChem	[M-H]-	183.116	31661259
DeepCCS	[M+H]+	183.967	30932474
DeepCCS	[M-H]-	181.609	30932474
DeepCCS	[M-2H]-	215.858	30932474
DeepCCS	[M+Na]+	191.481	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediol methyl ether	COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O	4201.5	Standard polar	33892256
Gravacridonediol methyl ether	COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O	2737.8	Standard non polar	33892256
Gravacridonediol methyl ether	COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O	3453.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonediol methyl ether,1TMS,isomer #1	COCC(C)(O[Si](C)(C)C)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3151.2	Semi standard non polar	33892256
Gravacridonediol methyl ether,1TMS,isomer #2	COCC(C)(O)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3174.1	Semi standard non polar	33892256
Gravacridonediol methyl ether,2TMS,isomer #1	COCC(C)(O[Si](C)(C)C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3134.1	Semi standard non polar	33892256
Gravacridonediol methyl ether,1TBDMS,isomer #1	COCC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3378.8	Semi standard non polar	33892256
Gravacridonediol methyl ether,1TBDMS,isomer #2	COCC(C)(O)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3378.2	Semi standard non polar	33892256
Gravacridonediol methyl ether,2TBDMS,isomer #1	COCC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1	3580.8	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 methyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-9025000000-c9149e9ef96d157e6c85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol methyl ether GC-MS (2 TMS) - 70eV, Positive	splash10-0081-9211800000-9d8a1af17035d2b3459e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol methyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonediol methyl ether 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 methyl ether 10V, Positive-QTOF	splash10-0a4i-1009000000-88c22b196eb46e89b768	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 20V, Positive-QTOF	splash10-0670-1049000000-7e0f1400a5be9083d841	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 40V, Positive-QTOF	splash10-0079-9072000000-98d32499f70299d83dea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 10V, Negative-QTOF	splash10-0udi-1019000000-19bdafd06d6fcc9df751	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 20V, Negative-QTOF	splash10-0wmr-3059000000-ea909b134fabec010934	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 40V, Negative-QTOF	splash10-0abi-9030000000-d67fd8d347ba84ce8475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 10V, Negative-QTOF	splash10-0udi-0019000000-6259f5b4bad853440599	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 20V, Negative-QTOF	splash10-014i-0093000000-c7aa605e03d04e027006	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 40V, Negative-QTOF	splash10-029f-0192000000-edbb38e2655ab7ac1ae4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 10V, Positive-QTOF	splash10-0ab9-0009000000-b309360f93dbadc0a4f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 20V, Positive-QTOF	splash10-0a4i-0009000000-db916778938688175d1a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonediol methyl ether 40V, Positive-QTOF	splash10-0gdi-4292000000-cbf49f078da2d5a3846b	2021-09-25	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

FDB000388

KNApSAcK ID

Not Available

Chemspider ID

4476569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317837

PDB ID

Not Available

ChEBI ID

659786

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 methyl ether (HMDB0029327)

MOL for HMDB0029327 (Gravacridonediol methyl ether)

3D MOL for HMDB0029327 (Gravacridonediol methyl ether)

3D SDF for HMDB0029327 (Gravacridonediol methyl ether)

3D-SDF for HMDB0029327 (Gravacridonediol methyl ether)

PDB for HMDB0029327 (Gravacridonediol methyl ether)

3D PDB for HMDB0029327 (Gravacridonediol methyl ether)

SMILES for HMDB0029327 (Gravacridonediol methyl ether)

INCHI for HMDB0029327 (Gravacridonediol methyl ether)

Structure for HMDB0029327 (Gravacridonediol methyl ether)

3D Structure for HMDB0029327 (Gravacridonediol methyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra