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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:55 UTC

Update Date

2022-03-07 02:52:57 UTC

HMDB ID

HMDB0031401

Secondary Accession Numbers

HMDB31401

Metabolite Identification

Common Name

Dihydroxycitracridone I

Description

Dihydroxycitracridone I belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review a significant number of articles have been published on Dihydroxycitracridone I.

Structure

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

  Mrv0541 05061305552D          

 28 31  0  0  0  0            999 V2000
    2.0939   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0031401
     RDKit          3D
Dihydroxycitracridone I
 49 52  0  0  0  0  0  0  0  0999 V2000
    3.4383   -0.0757   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.8271   -2.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.5440   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.7814   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -1.2661   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.5302    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -0.0504    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1764    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.5602    2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.7862    3.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.7009    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    1.0601    2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.3255    4.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.1708    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.9110    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.5345    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.4483    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.0820   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.1248   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.0676    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.1176   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0618   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.8299   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.8535    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0711    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.9682    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    0.4948   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    1.0073    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9514   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.5882   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.0589   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.4874   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.7183    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    0.1530    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.3571    4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.4641    3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    0.9935   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.6699   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.8680   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.6654   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    1.1295   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -1.2892   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.6663   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -0.5947    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.9973    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.8478    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.0756   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.5914   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    0.3029   -0.6178 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
  4  6  1  0
  6  7  2  0
  7  8  1  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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

  Mrv0541 05061305552D          

 28 31  0  0  0  0            999 V2000
    2.0939   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031401

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2N(C)C3=C(C(O)=CC4=C3C(O)C(O)C(C)(C)O4)C(=O)C2=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO7/c1-20(2)19(26)17(25)13-11(28-20)7-10(23)12-15(13)21(3)14-8(16(12)24)5-6-9(22)18(14)27-4/h5-7,17,19,22-23,25-26H,1-4H3

> <INCHI_KEY>
ZDUPGHPJVKHTEK-UHFFFAOYSA-N

> <FORMULA>
C20H21NO7

> <MOLECULAR_WEIGHT>
387.3832

> <EXACT_MASS>
387.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94331748583171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,7,11-tetrahydroxy-6-methoxy-2,2,5-trimethyl-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.038190814

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.01260325947487

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.455808716817575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6783317430671723

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000001

> <JCHEM_REFRACTIVITY>
100.38319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,7,11-tetrahydroxy-6-methoxy-2,2,5-trimethyl-3,4-dihydro-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031401
     RDKit          3D
Dihydroxycitracridone I
 49 52  0  0  0  0  0  0  0  0999 V2000
    3.4383   -0.0757   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.8271   -2.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.5440   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.7814   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -1.2661   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.5302    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -0.0504    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1764    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.5602    2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.7862    3.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.7009    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    1.0601    2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.3255    4.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.1708    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.9110    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.5345    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.4483    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.0820   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.1248   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.0676    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.1176   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0618   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.8299   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.8535    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0711    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.9682    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    0.4948   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    1.0073    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9514   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.5882   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.0589   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.4874   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.7183    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    0.1530    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.3571    4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.4641    3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    0.9935   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.6699   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.8680   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.6654   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    1.1295   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -1.2892   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.6663   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -0.5947    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.9973    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.8478    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.0756   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.5914   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    0.3029   -0.6178 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
  4  6  1  0
  6  7  2  0
  7  8  1  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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.909  -1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.396  -1.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.892  -0.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.900   1.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.396   2.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.884   2.874   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.380   4.329   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.413   0.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.140   3.456   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.636   2.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.124   1.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.380   0.255   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.628  -0.909   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -5.669  -2.656   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.661  -1.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.165  -0.036   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.157   1.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.645   0.837   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.140  -0.618   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.149  -1.782   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.645  -3.238   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.115  -1.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.917  -0.618   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.389  -0.165   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.124  -2.364   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.413  -3.238   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.663  -2.656   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.132  -3.529   0.000  0.00  0.00           C+0
CONECT    1    2   23   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6                                                            
CONECT    8    4   23                                                       
CONECT    9   10                                                            
CONECT   10    9   11   18                                                  
CONECT   11    6   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12   19   25                                                  
CONECT   14   15                                                            
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   10   17   19                                                  
CONECT   19   13   18   20                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20   28                                                       
CONECT   22   23                                                            
CONECT   23    1    8   22   24                                             
CONECT   24   23                                                            
CONECT   25   13                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0031401
HETATM    1  C1  UNL     1       3.438  -0.076  -3.256  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.137  -0.827  -2.114  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.421  -0.544  -0.798  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.748  -0.781  -0.378  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.634  -1.266  -1.306  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.093  -0.530   0.910  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.167  -0.050   1.812  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.881   0.176   1.409  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.961   0.560   2.334  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.352   0.786   3.538  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.639   0.701   1.977  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.284   1.060   2.928  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.009   1.325   4.216  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.646   1.171   2.571  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.012   0.911   1.281  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.074   0.534   0.272  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.244   0.448   0.645  1.00  0.00           C  
HETATM   18  N1  UNL     1       1.188   0.082  -0.256  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.797   0.125  -1.628  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.498  -0.068   0.098  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.631   0.118  -1.012  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.519   1.062  -1.591  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.798  -0.830  -0.501  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.267  -1.854   0.235  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.886  -0.071   0.153  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.711  -0.968   1.085  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.791   0.495  -0.925  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.343   1.007   0.871  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.780   0.951  -3.036  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.215  -0.588  -3.899  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.525  -0.059  -3.913  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.418  -1.487  -2.243  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.128  -0.718   1.216  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.436   0.153   2.841  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.754   1.357   4.793  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.370   1.464   3.324  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.113   0.994  -1.913  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.902  -0.670  -2.292  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.632   0.868  -1.993  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.279  -0.665  -1.612  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.229   1.130  -2.536  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.277  -1.289  -1.416  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.134  -2.666  -0.280  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.754  -0.595   1.009  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.607  -1.997   0.726  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.385  -0.848   2.128  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.593   0.076  -1.928  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.673   1.591  -0.927  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.846   0.303  -0.618  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9   20   20
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   35
CONECT   14   15   15   36
CONECT   15   16   28
CONECT   16   17   17   21
CONECT   17   18
CONECT   18   19   20
CONECT   19   37   38   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   25   42
CONECT   24   43
CONECT   25   26   27   28
CONECT   26   44   45   46
CONECT   27   47   48   49
END

HMDB0031401
     RDKit          3D
Dihydroxycitracridone I
 49 52  0  0  0  0  0  0  0  0999 V2000
    3.4383   -0.0757   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.8271   -2.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.5440   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.7814   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -1.2661   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.5302    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -0.0504    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1764    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.5602    2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.7862    3.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.7009    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    1.0601    2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.3255    4.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.1708    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.9110    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.5345    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.4483    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.0820   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.1248   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.0676    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.1176   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0618   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.8299   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.8535    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0711    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.9682    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    0.4948   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    1.0073    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9514   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.5882   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.0589   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.4874   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.7183    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    0.1530    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.3571    4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.4641    3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    0.9935   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.6699   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.8680   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.6654   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    1.1295   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -1.2892   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.6663   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -0.5947    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.9973    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.8478    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.0756   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.5914   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    0.3029   -0.6178 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
  4  6  1  0
  6  7  2  0
  7  8  1  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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁NO₇

Average Molecular Weight

387.3832

Monoisotopic Molecular Weight

387.131802031

IUPAC Name

3,4,7,11-tetrahydroxy-6-methoxy-2,2,5-trimethyl-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

3,4,7,11-tetrahydroxy-6-methoxy-2,2,5-trimethyl-3,4-dihydro-1-oxa-5-azatetraphen-10-one

CAS Registry Number

161043-20-5

SMILES

COC1=C2N(C)C3=C(C(O)=CC4=C3C(O)C(O)C(C)(C)O4)C(=O)C2=CC=C1O

InChI Identifier

InChI=1S/C20H21NO7/c1-20(2)19(26)17(25)13-11(28-20)7-10(23)12-15(13)21(3)14-8(16(12)24)5-6-9(22)18(14)27-4/h5-7,17,19,22-23,25-26H,1-4H3

InChI Key

ZDUPGHPJVKHTEK-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
Chromenopyridine
2,2-dimethyl-1-benzopyran
Dihydroquinolone
Chromane
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
1,2-diol
Polyol
Azacycle
Oxacycle
Ether
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organooxygen 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: HMDB0031401)
Cytoplasm (HMDB: HMDB0031401)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031401)

Source

Endogenous

Endogenous (HMDB: HMDB0031401)

Plant

Plant (HMDB: HMDB0031401)

Exogenous

Food

Food (HMDB: HMDB0031401)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0031401)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 238 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	134.8 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	1.28 g/L	ALOGPS
logP	1.85	ALOGPS
logP	2.04	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.38 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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]+	189.031	31661259
DarkChem	[M-H]-	185.662	31661259
DeepCCS	[M+H]+	189.27	30932474
DeepCCS	[M-H]-	186.912	30932474
DeepCCS	[M-2H]-	220.416	30932474
DeepCCS	[M+Na]+	195.516	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxycitracridone I	COC1=C2N(C)C3=C(C(O)=CC4=C3C(O)C(O)C(C)(C)O4)C(=O)C2=CC=C1O	4158.4	Standard polar	33892256
Dihydroxycitracridone I	COC1=C2N(C)C3=C(C(O)=CC4=C3C(O)C(O)C(C)(C)O4)C(=O)C2=CC=C1O	3027.0	Standard non polar	33892256
Dihydroxycitracridone I	COC1=C2N(C)C3=C(C(O)=CC4=C3C(O)C(O)C(C)(C)O4)C(=O)C2=CC=C1O	3637.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxycitracridone I,1TMS,isomer #1	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O	3543.2	Semi standard non polar	33892256
Dihydroxycitracridone I,1TMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C	3394.1	Semi standard non polar	33892256
Dihydroxycitracridone I,1TMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O	3430.6	Semi standard non polar	33892256
Dihydroxycitracridone I,1TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O)C3O	3483.1	Semi standard non polar	33892256
Dihydroxycitracridone I,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O	3420.5	Semi standard non polar	33892256
Dihydroxycitracridone I,2TMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C	3386.3	Semi standard non polar	33892256
Dihydroxycitracridone I,2TMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O	3396.8	Semi standard non polar	33892256
Dihydroxycitracridone I,2TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C	3276.3	Semi standard non polar	33892256
Dihydroxycitracridone I,2TMS,isomer #5	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O[Si](C)(C)C	3265.5	Semi standard non polar	33892256
Dihydroxycitracridone I,2TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O	3303.6	Semi standard non polar	33892256
Dihydroxycitracridone I,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C	3302.0	Semi standard non polar	33892256
Dihydroxycitracridone I,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O	3309.8	Semi standard non polar	33892256
Dihydroxycitracridone I,3TMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O[Si](C)(C)C	3277.1	Semi standard non polar	33892256
Dihydroxycitracridone I,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O[Si](C)(C)C	3224.4	Semi standard non polar	33892256
Dihydroxycitracridone I,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C)C3O[Si](C)(C)C	3255.8	Semi standard non polar	33892256
Dihydroxycitracridone I,1TBDMS,isomer #1	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O	3742.6	Semi standard non polar	33892256
Dihydroxycitracridone I,1TBDMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C(C)(C)C	3615.3	Semi standard non polar	33892256
Dihydroxycitracridone I,1TBDMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O	3668.5	Semi standard non polar	33892256
Dihydroxycitracridone I,1TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O)C3O	3689.3	Semi standard non polar	33892256
Dihydroxycitracridone I,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O	3843.5	Semi standard non polar	33892256
Dihydroxycitracridone I,2TBDMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C(C)(C)C	3783.7	Semi standard non polar	33892256
Dihydroxycitracridone I,2TBDMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O	3808.0	Semi standard non polar	33892256
Dihydroxycitracridone I,2TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C(C)(C)C	3720.8	Semi standard non polar	33892256
Dihydroxycitracridone I,2TBDMS,isomer #5	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	3720.5	Semi standard non polar	33892256
Dihydroxycitracridone I,2TBDMS,isomer #6	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O	3765.4	Semi standard non polar	33892256
Dihydroxycitracridone I,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O)C3O[Si](C)(C)C(C)(C)C	3894.1	Semi standard non polar	33892256
Dihydroxycitracridone I,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O	3923.0	Semi standard non polar	33892256
Dihydroxycitracridone I,3TBDMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	3875.6	Semi standard non polar	33892256
Dihydroxycitracridone I,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	3843.8	Semi standard non polar	33892256
Dihydroxycitracridone I,4TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C(=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	4017.8	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 - Dihydroxycitracridone I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0039000000-d3c814146214612fde30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxycitracridone I GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1000029000-83aca1d5232fb370814c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxycitracridone I 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 - Dihydroxycitracridone I 10V, Positive-QTOF	splash10-000i-1009000000-f0c819defc2d7b04f4b0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 20V, Positive-QTOF	splash10-0079-1009000000-8d2cc589c06881d90698	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 40V, Positive-QTOF	splash10-00dr-8093000000-e2a69c718191952cb9b6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 10V, Negative-QTOF	splash10-000i-0009000000-387f96daea6b35f1040f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 20V, Negative-QTOF	splash10-000i-2009000000-3cb5bc2cf44b8cd1ac95	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 40V, Negative-QTOF	splash10-00di-4092000000-cad72f0355ce9fabfff9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 10V, Negative-QTOF	splash10-000i-0009000000-609cbaef0d61d67eb218	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 20V, Negative-QTOF	splash10-000i-0019000000-afada215a2456e8942fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 40V, Negative-QTOF	splash10-03e9-0029000000-7dbe11df608f8392e6ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 10V, Positive-QTOF	splash10-000i-0009000000-99c3c0c90a63ebe5fa4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 20V, Positive-QTOF	splash10-000i-0009000000-328af3228e4980a44df2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxycitracridone I 40V, Positive-QTOF	splash10-0ftr-0059000000-423fcb85f2934fef30a7	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

FDB003474

KNApSAcK ID

Not Available

Chemspider ID

35013367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751166

PDB ID

Not Available

ChEBI ID

175923

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826261

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 Dihydroxycitracridone I (HMDB0031401)

MOL for HMDB0031401 (Dihydroxycitracridone I)

3D MOL for HMDB0031401 (Dihydroxycitracridone I)

3D SDF for HMDB0031401 (Dihydroxycitracridone I)

3D-SDF for HMDB0031401 (Dihydroxycitracridone I)

PDB for HMDB0031401 (Dihydroxycitracridone I)

3D PDB for HMDB0031401 (Dihydroxycitracridone I)

SMILES for HMDB0031401 (Dihydroxycitracridone I)

INCHI for HMDB0031401 (Dihydroxycitracridone I)

Structure for HMDB0031401 (Dihydroxycitracridone I)

3D Structure for HMDB0031401 (Dihydroxycitracridone I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra