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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:25 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030375

Secondary Accession Numbers

HMDB30375

Metabolite Identification

Common Name

Citracridone I

Description

Citracridone I, also known as citra-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. Citracridone I is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Citracridone I has also been detected, but not quantified in, citrus. This could make citracridone I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Citracridone I.

Structure

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


  Mrv0541 05061305112D          

 26 29  0  0  0  0            999 V2000
    5.1111   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0030375
     RDKit          3D
Citracridone I
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2278   -2.6992    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -2.0078   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.6266   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -0.1723   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -1.1005   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    1.1757   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.0493   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    1.6014   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    2.4918   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    3.7338    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.0751   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.9670    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    4.2976    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    2.4817    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.1647   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.2334   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.6917   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.1885   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4826   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.2483   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.1703   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -1.5400    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.6100    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.0438   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -0.5951    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.6954   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -3.7743    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.3796    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -2.2220    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -2.0706   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    1.5477   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    3.1077    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    4.9263    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    3.1940    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -1.5331   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.3912   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.4304   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.9479   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -2.5901    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.6570   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.6620   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.1493   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.3650    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.2598    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.5331    1.8174 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  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061305112D          

 26 29  0  0  0  0            999 V2000
    5.1111   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030375

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3

> <INCHI_KEY>
DIDVBISMWJGFOF-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.3686

> <EXACT_MASS>
353.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.15573742591677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.908776371333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.199352177082675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.460450949320434

> <JCHEM_PKA_STRONGEST_BASIC>
-4.169281638418032

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
98.77679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030375
     RDKit          3D
Citracridone I
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2278   -2.6992    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -2.0078   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.6266   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -0.1723   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -1.1005   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    1.1757   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.0493   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    1.6014   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    2.4918   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    3.7338    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.0751   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.9670    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    4.2976    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    2.4817    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.1647   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.2334   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.6917   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.1885   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4826   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.2483   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.1703   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -1.5400    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.6100    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.0438   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -0.5951    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.6954   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -3.7743    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.3796    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -2.2220    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -2.0706   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    1.5477   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    3.1077    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    4.9263    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    3.1940    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -1.5331   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.3912   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.4304   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.9479   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -2.5901    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.6570   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.6620   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.1493   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.3650    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.2598    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.5331    1.8174 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  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  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       9.541  -3.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.915  -1.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.520  -4.741   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.504  -0.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.512  -1.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.049  -2.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.561  -2.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.049   1.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.545  -1.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.008  -0.376   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.008  -2.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.537   1.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.553  -0.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.529   0.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.033  -0.958   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.512  -1.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.016   0.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.504  -2.995   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.569  -1.831   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.025  -2.122   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.016  -3.868   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.033   3.117   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.512   2.243   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.008  -4.450   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.065  -0.376   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   25                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    8   10                                                       
CONECT    8    7   20                                                       
CONECT    9   13   14                                                       
CONECT   10    7   14   16                                                  
CONECT   11    5   17   18                                                  
CONECT   12    6   19   22                                                  
CONECT   13    9   15   23                                                  
CONECT   14    9   10   26                                                  
CONECT   15   13   16   18                                                  
CONECT   16   10   15   21                                                  
CONECT   17   11   19   21                                                  
CONECT   18   11   15   24                                                  
CONECT   19   12   17   25                                                  
CONECT   20    1    2    8   26                                             
CONECT   21    3   16   17                                                  
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   18                                                            
CONECT   25    4   19                                                       
CONECT   26   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030375
HETATM    1  C1  UNL     1      -3.228  -2.699   0.772  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.163  -2.008  -0.510  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.350  -0.627  -0.391  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.685  -0.172  -0.367  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.685  -1.100  -0.490  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.916   1.176  -0.226  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.846   2.049  -0.113  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.557   1.601  -0.142  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.552   2.492  -0.023  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.808   3.734   0.107  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.253   2.075  -0.040  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.788   2.967   0.072  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.592   4.298   0.208  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.089   2.482   0.046  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.376   1.165  -0.080  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.323   0.233  -0.192  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.004   0.692  -0.188  1.00  0.00           C  
HETATM   18  N1  UNL     1      -1.005  -0.188  -0.320  1.00  0.00           N  
HETATM   19  C14 UNL     1      -0.775  -1.483  -0.897  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.303   0.248  -0.286  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.633  -1.170  -0.087  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.907  -1.540   0.098  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.021  -0.610   0.204  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.152  -1.044  -0.721  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.632  -0.595   1.613  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.669   0.695  -0.105  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.100  -3.774   0.650  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.169  -2.380   1.254  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.395  -2.222   1.369  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.488  -2.071  -0.621  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.934   1.548  -0.204  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.084   3.108   0.000  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.103   4.926   0.260  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.900   3.194   0.129  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.597  -1.533  -1.760  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.892  -2.391  -0.429  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.035  -1.430  -1.740  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.966  -1.948  -0.043  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.123  -2.590   0.174  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.000  -0.657  -1.754  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.124  -0.662  -0.363  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.202  -2.149  -0.685  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.852  -0.365   2.372  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.340   0.260   1.630  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.164  -1.533   1.817  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   20   20
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   34
CONECT   15   16   26
CONECT   16   17   17   21
CONECT   17   18
CONECT   18   19   20
CONECT   19   35   36   37
CONECT   21   22   22   38
CONECT   22   23   39
CONECT   23   24   25   26
CONECT   24   40   41   42
CONECT   25   43   44   45
END

HMDB0030375
     RDKit          3D
Citracridone I
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2278   -2.6992    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -2.0078   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.6266   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -0.1723   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -1.1005   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    1.1757   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.0493   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    1.6014   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    2.4918   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    3.7338    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.0751   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.9670    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    4.2976    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    2.4817    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.1647   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.2334   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.6917   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.1885   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4826   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.2483   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.1703   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -1.5400    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.6100    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.0438   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -0.5951    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.6954   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -3.7743    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.3796    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -2.2220    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -2.0706   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    1.5477   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    3.1077    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    4.9263    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    3.1940    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -1.5331   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.3912   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.4304   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.9479   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -2.5901    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.6570   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.6620   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.1493   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.3650    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.2598    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.5331    1.8174 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  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Citracridone-I	MeSH
Citra-I	MeSH

Chemical Formula

C₂₀H₁₉NO₅

Average Molecular Weight

353.3686

Monoisotopic Molecular Weight

353.126322723

IUPAC Name

7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

CAS Registry Number

81525-61-3

SMILES

COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O

InChI Identifier

InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3

InChI Key

DIDVBISMWJGFOF-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
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030375)
Cell membrane (HMDB: HMDB0030375)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030375)

Source

Endogenous

Endogenous (HMDB: HMDB0030375)

Plant

Plant (HMDB: HMDB0030375)

Exogenous

Food

Food (HMDB: HMDB0030375)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0030375)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 - 278 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.74 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	0.13 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.91	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-4.2	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	1	ChemAxon
Refractivity	98.78 m³·mol⁻¹	ChemAxon
Polarizability	37.16 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]+	182.936	31661259
DarkChem	[M-H]-	182.331	31661259
DeepCCS	[M+H]+	183.994	30932474
DeepCCS	[M-H]-	181.636	30932474
DeepCCS	[M-2H]-	215.585	30932474
DeepCCS	[M+Na]+	190.813	30932474
AllCCS	[M+H]+	182.4	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.0	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.	6.4 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4066 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2120.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	447.6 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	360.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	535.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	725.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	278.3 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	825.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	448.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	468.9 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citracridone I	COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O	4283.9	Standard polar	33892256
Citracridone I	COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O	2801.0	Standard non polar	33892256
Citracridone I	COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O	3335.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citracridone I,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C=CC(C)(C)OC3=CC(O)=C1C2=O	3196.5	Semi standard non polar	33892256
Citracridone I,1TMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C)=C1C2=O	3262.3	Semi standard non polar	33892256
Citracridone I,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C)=C1C2=O	3145.0	Semi standard non polar	33892256
Citracridone I,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C=CC(C)(C)OC3=CC(O)=C1C2=O	3369.8	Semi standard non polar	33892256
Citracridone I,1TBDMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	3432.5	Semi standard non polar	33892256
Citracridone I,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=C3C=CC(C)(C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	3550.3	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 - Citracridone I GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0219000000-6c399de0ce86fa413cac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citracridone I GC-MS (2 TMS) - 70eV, Positive	splash10-0089-2021900000-b4f57a01190cdb7e1998	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citracridone I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citracridone 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 - Citracridone I 10V, Positive-QTOF	splash10-0udi-0009000000-534fa837948715df3662	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 20V, Positive-QTOF	splash10-0udi-0019000000-62a373cbae65fe1c839d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 40V, Positive-QTOF	splash10-0fxy-2192000000-64ce2048a3fd765ce09d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 10V, Negative-QTOF	splash10-0udi-0009000000-8ba610247a34545ddcc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 20V, Negative-QTOF	splash10-0udi-0019000000-55fbe69d3cf4406910ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 40V, Negative-QTOF	splash10-0uy1-1393000000-9476d50fc31eb9e4ff0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 10V, Positive-QTOF	splash10-0udi-0009000000-61079e99e3d4b21fcb24	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 20V, Positive-QTOF	splash10-0udi-0009000000-61079e99e3d4b21fcb24	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 40V, Positive-QTOF	splash10-01pt-0096000000-e78acc1b64019f1f157d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 10V, Negative-QTOF	splash10-0udi-0009000000-f71db31d05be47dcf661	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 20V, Negative-QTOF	splash10-0udi-0009000000-c4fed6c2a8ce555636fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citracridone I 40V, Negative-QTOF	splash10-01po-0098000000-e1ffa3c14d4204cfab91	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB002224

KNApSAcK ID

C00024247

Chemspider ID

4589440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5487591

PDB ID

Not Available

ChEBI ID

542880

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819411

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 Citracridone I (HMDB0030375)

MOL for HMDB0030375 (Citracridone I)

3D MOL for HMDB0030375 (Citracridone I)

3D SDF for HMDB0030375 (Citracridone I)

3D-SDF for HMDB0030375 (Citracridone I)

PDB for HMDB0030375 (Citracridone I)

3D PDB for HMDB0030375 (Citracridone I)

SMILES for HMDB0030375 (Citracridone I)

INCHI for HMDB0030375 (Citracridone I)

Structure for HMDB0030375 (Citracridone I)

3D Structure for HMDB0030375 (Citracridone I)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra