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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

HMDB0029329

Secondary Accession Numbers

HMDB29329

Metabolite Identification

Common Name

Gravacridonolchlorine

Description

Gravacridonolchlorine 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 Gravacridonolchlorine.

Structure

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


  Mrv0541 02241208512D          

 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    1.2535    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
   -0.9706   -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
   -0.5661   -1.4154    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
   -0.0809   -0.0407    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
   -1.4557   -0.3646    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
   -1.9416   -1.6580    0.0000 O   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
    0.4041    2.8723    0.0000 C   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
    1.6177    2.3058    0.0000 O   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
    0.1616    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3058    0.0000 Cl  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
    0.4041   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0029329
     RDKit          3D
Gravacridonolchlorine
 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.9887   -1.8399   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.6522   -0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.5960   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.7198   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -1.6948   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.5538   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246    0.5688    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    0.5719    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    1.6813    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    2.7242    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.6370    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.7773    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    3.9141    1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.7274    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.5635    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.4025    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.4683    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.6099   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.0231    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.3965    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.3840    1.3328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1606   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.5657   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.8577    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -2.6004   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.3816    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.3378   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6467   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.6072    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -2.6490   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -2.6083   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363   -0.5098    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    1.4994    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    4.7622    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    3.6407    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -0.6290   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.5751    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.2010    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.1605   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -0.0513   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.8874   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.2897    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -1.9634   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.5447   -1.5077 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
 22 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END


  Mrv0541 02241208512D          

 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    1.2535    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
   -0.9706   -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
   -0.5661   -1.4154    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
   -0.0809   -0.0407    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
   -1.4557   -0.3646    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
   -1.9416   -1.6580    0.0000 O   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
    0.4041    2.8723    0.0000 C   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
    1.6177    2.3058    0.0000 O   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
    0.1616    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3058    0.0000 Cl  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
    0.4041   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029329

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3

> <INCHI_KEY>
OYGSTYGNRLPAMK-UHFFFAOYSA-N

> <FORMULA>
C19H18ClNO5

> <MOLECULAR_WEIGHT>
375.803

> <EXACT_MASS>
375.087350398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87776824323333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.679195471

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.738984108791637

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.285340001137682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.218751480432137

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
96.87000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029329
     RDKit          3D
Gravacridonolchlorine
 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.9887   -1.8399   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.6522   -0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.5960   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.7198   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -1.6948   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.5538   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246    0.5688    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    0.5719    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    1.6813    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    2.7242    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.6370    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.7773    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    3.9141    1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.7274    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.5635    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.4025    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.4683    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.6099   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.0231    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.3965    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.3840    1.3328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1606   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.5657   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.8577    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -2.6004   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.3816    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.3378   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6467   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.6072    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -2.6490   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -2.6083   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363   -0.5098    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    1.4994    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    4.7622    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    3.6407    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -0.6290   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.5751    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.2010    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.1605   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -0.0513   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.8874   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.2897    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -1.9634   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.5447   -1.5077 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
 22 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 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   1.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.151   2.340   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.661   1.887   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.812  -5.210   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.604  -4.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.057  -2.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.151  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.151  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.661   0.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.717  -0.681   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.416  -2.189   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.624  -3.095   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.660  -2.039   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.717  -0.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.754   5.362   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.151   6.569   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.020   4.304   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.812   3.397   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.302   3.850   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -1.207   4.304   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       1.057  -6.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.567  -6.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.624  -5.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.322  -4.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.962  -3.549   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.754  -4.605   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    9                                                       
CONECT    4    5                                                            
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    1    7    9                                                  
CONECT    9    3    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14   25                                                  
CONECT   14   13                                                            
CONECT   15   16   19                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19    2   15   18   20                                             
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   13   24   26                                                  
CONECT   26    5   21   25                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029329
HETATM    1  C1  UNL     1      -0.989  -1.840  -0.564  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.682  -0.652  -0.114  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.049  -0.596  -0.083  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.770  -1.720  -0.389  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.176  -1.695  -0.348  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.855  -0.554  -0.004  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.125   0.569   0.304  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.734   0.572   0.272  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.030   1.681   0.598  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.657   2.724   0.914  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.662   1.637   0.576  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.967   2.777   0.939  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.687   3.914   1.281  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.397   2.727   0.944  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.047   1.563   0.593  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.386   0.403   0.222  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.005   0.468   0.220  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.429  -0.610  -0.049  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.616  -0.023   0.746  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.944  -0.396   0.241  1.00  0.00           C  
HETATM   21 CL1  UNL     1       5.159   0.384   1.333  1.00  0.00          CL  
HETATM   22  C18 UNL     1       4.273   0.161  -1.127  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.214   1.566  -1.039  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.259  -1.858   0.230  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.385  -2.600  -0.555  1.00  0.00           O  
HETATM   26  O5  UNL     1       2.443   1.382   0.562  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.732  -2.338  -1.288  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.198  -1.647  -1.321  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.812  -2.607   0.169  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.286  -2.649  -0.640  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.705  -2.608  -0.599  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.936  -0.510   0.034  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.638   1.499   0.584  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.198   4.762   1.551  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.949   3.641   1.233  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.829  -0.629  -1.057  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.297  -1.575   0.464  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.498  -0.201   1.833  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.559  -0.161  -1.874  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.333  -0.051  -1.398  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.643   1.887  -0.206  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.400  -2.290   1.238  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.266  -1.963  -0.274  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.563  -2.545  -1.508  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   22   23   39   40
CONECT   23   41
CONECT   24   25   42   43
CONECT   25   44
END

HMDB0029329
     RDKit          3D
Gravacridonolchlorine
 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.9887   -1.8399   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.6522   -0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.5960   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.7198   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -1.6948   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.5538   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246    0.5688    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    0.5719    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    1.6813    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    2.7242    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.6370    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.7773    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    3.9141    1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.7274    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.5635    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.4025    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.4683    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.6099   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.0231    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.3965    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.3840    1.3328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1606   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.5657   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.8577    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -2.6004   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.3816    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.3378   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6467   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.6072    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -2.6490   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -2.6083   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363   -0.5098    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    1.4994    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    4.7622    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    3.6407    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -0.6290   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.5751    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.2010    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.1605   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -0.0513   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.8874   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.2897    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -1.9634   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.5447   -1.5077 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
 22 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₉H₁₈ClNO₅

Average Molecular Weight

375.803

Monoisotopic Molecular Weight

375.087350398

IUPAC Name

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

Traditional Name

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

CAS Registry Number

38494-85-8

SMILES

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

InChI Identifier

InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3

InChI Key

OYGSTYGNRLPAMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029329)
Cytoplasm (HMDB: HMDB0029329)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029329)

Source

Endogenous

Endogenous (HMDB: HMDB0029329)

Plant

Plant (HMDB: HMDB0029329)

Exogenous

Food

Food (HMDB: HMDB0029329)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029329)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 227 °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	0.19 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.68	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-3.2	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	3	ChemAxon
Refractivity	96.87 m³·mol⁻¹	ChemAxon
Polarizability	37.88 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
DeepCCS	[M+H]+	177.108	30932474
DeepCCS	[M-H]-	174.75	30932474
DeepCCS	[M-2H]-	208.883	30932474
DeepCCS	[M+Na]+	184.11	30932474
AllCCS	[M+H]+	185.5	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.39 minutes	32390414
Predicted by Siyang on May 30, 2022	11.179 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.33 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2294.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	128.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	436.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	420.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	740.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	392.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1336.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	26.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonolchlorine	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(Cl)(CO)CO)C=C2O	4359.7	Standard polar	33892256
Gravacridonolchlorine	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(Cl)(CO)CO)C=C2O	2715.0	Standard non polar	33892256
Gravacridonolchlorine	CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(Cl)(CO)CO)C=C2O	3804.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gravacridonolchlorine,1TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C)CC3=C21	3401.9	Semi standard non polar	33892256
Gravacridonolchlorine,1TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(Cl)(CO)CO)CC3=C21	3401.2	Semi standard non polar	33892256
Gravacridonolchlorine,2TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C)CC3=C21	3419.7	Semi standard non polar	33892256
Gravacridonolchlorine,2TMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO[Si](C)(C)C)CO[Si](C)(C)C)CC3=C21	3393.5	Semi standard non polar	33892256
Gravacridonolchlorine,3TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(Cl)(CO[Si](C)(C)C)CO[Si](C)(C)C)CC3=C21	3416.9	Semi standard non polar	33892256
Gravacridonolchlorine,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C(C)(C)C)CC3=C21	3637.2	Semi standard non polar	33892256
Gravacridonolchlorine,1TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(Cl)(CO)CO)CC3=C21	3621.1	Semi standard non polar	33892256
Gravacridonolchlorine,2TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C(C)(C)C)CC3=C21	3846.9	Semi standard non polar	33892256
Gravacridonolchlorine,2TBDMS,isomer #2	CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CC3=C21	3869.9	Semi standard non polar	33892256
Gravacridonolchlorine,3TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(Cl)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CC3=C21	4062.3	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 - Gravacridonolchlorine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-4439000000-79a6b2892dbf3667f4d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonolchlorine GC-MS (3 TMS) - 70eV, Positive	splash10-056r-5512090000-1c669f355ce6cc629636	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonolchlorine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gravacridonolchlorine 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 - Gravacridonolchlorine 10V, Positive-QTOF	splash10-0zfr-0195000000-9ae932d1a0a5bc6a346e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Positive-QTOF	splash10-0udi-0095000000-f6cb15d540c546b22007	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Positive-QTOF	splash10-0f79-1090000000-f2ebbf57cd1f912dde60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 10V, Negative-QTOF	splash10-00di-0009000000-ed6f2db37eb85851f2c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Negative-QTOF	splash10-074r-0039000000-49bdfbe0949a004fbbe0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Negative-QTOF	splash10-05g0-2190000000-e3b885cfd59a85d4e083	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 10V, Positive-QTOF	splash10-004i-0009000000-ead9e04131dbf081ea90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Positive-QTOF	splash10-004i-0009000000-ad0d927e3587a423fb3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Positive-QTOF	splash10-0fr6-0092000000-43a08ea1844bc0ef992c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 10V, Negative-QTOF	splash10-00di-0009000000-226cf32e205c16c36f03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Negative-QTOF	splash10-0300-1089000000-f29de58c753f235e1588	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Negative-QTOF	splash10-0udr-0090000000-fe23e7327b692bdf444e	2021-09-23	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

FDB000390

KNApSAcK ID

C00052299

Chemspider ID

4476570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317838

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Gravacridonolchlorine (HMDB0029329)

MOL for HMDB0029329 (Gravacridonolchlorine)

3D MOL for HMDB0029329 (Gravacridonolchlorine)

3D SDF for HMDB0029329 (Gravacridonolchlorine)

3D-SDF for HMDB0029329 (Gravacridonolchlorine)

PDB for HMDB0029329 (Gravacridonolchlorine)

3D PDB for HMDB0029329 (Gravacridonolchlorine)

SMILES for HMDB0029329 (Gravacridonolchlorine)

INCHI for HMDB0029329 (Gravacridonolchlorine)

Structure for HMDB0029329 (Gravacridonolchlorine)

3D Structure for HMDB0029329 (Gravacridonolchlorine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra