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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:46 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250587

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cudratricusxanthone A

Description

cudratricusxanthone A, also known as CTXA, belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. cudratricusxanthone A is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cudratricusxanthone a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cudratricusxanthone A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004191519112D          

 29 31  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0250587
     RDKit          3D
Cudratricusxanthone A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.7555    1.1536    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    1.0162    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.3108    3.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.1264    3.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.2063    4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.9193    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.1537    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.7822    2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.7580    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -2.1146   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6734   -1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.8744   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.2262   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.7453   -2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.0081   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.6699   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1767   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.2247   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -0.8456   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.1360   -4.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.7711   -2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.9377   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    3.6088   -1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.4469    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    4.7026    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.7472    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.4985    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    0.8668    1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -0.3026    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    0.2977    4.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.1223    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    1.9065    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -1.0664    3.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    0.1369    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.6954    4.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7505    4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.9287    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.6544    5.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -3.6869    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -3.7248    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -3.5765   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    0.6701   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    2.0457   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    0.4232   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -1.6414   -5.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.8614   -4.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.2258   -4.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -1.2065   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.4908   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.3438   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    4.5154   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    5.0797    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    3.1533    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29  6  1  0
 29 12  2  0
 27 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
M  END

  Mrv1533004191519112D          

 29 31  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250587

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C(O)=CC2=C1C(=O)C1=C(O2)C(=C(O)C=C1O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3

> <INCHI_KEY>
FUEJTEBWTNXAPG-UHFFFAOYSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.439

> <EXACT_MASS>
396.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43291192532563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.809582882333332

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.716354695140871

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.100886980233632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7764403746499764

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
112.29369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250587
     RDKit          3D
Cudratricusxanthone A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.7555    1.1536    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    1.0162    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.3108    3.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.1264    3.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.2063    4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.9193    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.1537    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.7822    2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.7580    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -2.1146   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6734   -1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.8744   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.2262   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.7453   -2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.0081   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.6699   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1767   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.2247   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -0.8456   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.1360   -4.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.7711   -2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.9377   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    3.6088   -1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.4469    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    4.7026    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.7472    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.4985    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    0.8668    1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -0.3026    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    0.2977    4.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.1223    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    1.9065    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -1.0664    3.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    0.1369    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.6954    4.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7505    4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.9287    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.6544    5.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -3.6869    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -3.7248    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -3.5765   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    0.6701   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    2.0457   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    0.4232   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -1.6414   -5.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.8614   -4.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.2258   -4.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -1.2065   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.4908   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.3438   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    4.5154   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    5.0797    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    3.1533    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29  6  1  0
 29 12  2  0
 27 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.461  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   11                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0250587
HETATM    1  C1  UNL     1      -0.756   1.154   4.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.879   1.016   3.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.523  -0.311   3.282  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.029  -0.126   3.352  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.080  -1.206   4.416  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.120  -0.919   1.975  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.604  -2.154   1.590  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.482  -2.782   2.495  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.265  -2.758   0.397  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.403  -2.115  -0.466  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.023  -2.673  -1.682  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.896  -0.874  -0.115  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.030  -0.226  -0.981  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.292  -0.745  -2.062  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.471   1.008  -0.626  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.320   1.670  -1.449  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.830   1.177  -2.755  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.928   0.225  -2.494  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.170  -0.846  -3.239  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.318  -1.136  -4.413  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.308  -1.771  -2.900  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.790   2.938  -1.017  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.658   3.609  -1.868  1.00  0.00           O  
HETATM   24  C20 UNL     1       1.388   3.447   0.188  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.885   4.703   0.563  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.529   2.747   0.994  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.038   1.498   0.615  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.782   0.867   1.418  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.259  -0.303   1.086  1.00  0.00           C  
HETATM   30  H1  UNL     1      -0.267   0.298   4.580  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.313   2.122   4.281  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.342   1.907   3.065  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.437  -1.066   3.775  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.465   0.137   2.368  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.208   0.695   4.088  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.128  -1.751   4.174  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.909  -1.929   4.589  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.885  -0.654   5.358  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.878  -3.687   2.286  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.663  -3.725   0.130  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.365  -3.576  -1.985  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.088   0.670  -3.391  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.276   2.046  -3.332  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.596   0.423  -1.611  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.005  -1.641  -5.155  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.510  -1.861  -4.221  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.967  -0.226  -4.955  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.270  -1.206  -2.856  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.412  -2.491  -3.734  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.113  -2.344  -1.982  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.034   4.515  -1.627  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.588   5.080   1.454  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.204   3.153   1.964  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4    5    6
CONECT    4   33   34   35
CONECT    5   36   37   38
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   10   40
CONECT   10   11   12
CONECT   11   41
CONECT   12   13   29   29
CONECT   13   14   14   15
CONECT   15   16   16   27
CONECT   16   17   22
CONECT   17   18   42   43
CONECT   18   19   19   44
CONECT   19   20   21
CONECT   20   45   46   47
CONECT   21   48   49   50
CONECT   22   23   24   24
CONECT   23   51
CONECT   24   25   26
CONECT   25   52
CONECT   26   27   27   53
CONECT   27   28
CONECT   28   29
END

HMDB0250587
     RDKit          3D
Cudratricusxanthone A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.7555    1.1536    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    1.0162    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.3108    3.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.1264    3.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.2063    4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.9193    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.1537    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.7822    2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.7580    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -2.1146   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6734   -1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.8744   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.2262   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.7453   -2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.0081   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.6699   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1767   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.2247   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -0.8456   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.1360   -4.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.7711   -2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.9377   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    3.6088   -1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.4469    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    4.7026    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.7472    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.4985    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    0.8668    1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -0.3026    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    0.2977    4.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.1223    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    1.9065    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -1.0664    3.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    0.1369    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.6954    4.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7505    4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.9287    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.6544    5.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -3.6869    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -3.7248    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -3.5765   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    0.6701   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    2.0457   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    0.4232   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -1.6414   -5.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.8614   -4.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.2258   -4.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -1.2065   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.4908   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.3438   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    4.5154   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    5.0797    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    3.1533    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29  6  1  0
 29 12  2  0
 27 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CTXA	ChEBI
CTXA CPD	MeSH

Chemical Formula

C₂₃H₂₄O₆

Average Molecular Weight

396.439

Monoisotopic Molecular Weight

396.157288493

IUPAC Name

2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

Traditional Name

2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(O)=CC2=C1C(=O)C1=C(O2)C(=C(O)C=C1O)C(C)(C)C=C

InChI Identifier

InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3

InChI Key

FUEJTEBWTNXAPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
Chromone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyphenol (CHEBI:65686 )
xanthones (CHEBI:65686 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	4.17	ALOGPS
logP	5.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.29 m³·mol⁻¹	ChemAxon
Polarizability	42.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	194.3	30932474
DeepCCS	[M-H]-	191.905	30932474
DeepCCS	[M-2H]-	225.114	30932474
DeepCCS	[M+Na]+	200.213	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	190.1	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	193.0	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cudratricusxanthone A	CC(C)=CCC1=C(O)C(O)=CC2=C1C(=O)C1=C(O2)C(=C(O)C=C1O)C(C)(C)C=C	4632.8	Standard polar	33892256
Cudratricusxanthone A	CC(C)=CCC1=C(O)C(O)=CC2=C1C(=O)C1=C(O2)C(=C(O)C=C1O)C(C)(C)C=C	3373.7	Standard non polar	33892256
Cudratricusxanthone A	CC(C)=CCC1=C(O)C(O)=CC2=C1C(=O)C1=C(O2)C(=C(O)C=C1O)C(C)(C)C=C	3416.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kuu-2249000000-a69ea7d4c47f16efd8d2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudratricusxanthone A GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - Cudratricusxanthone A 10V, Positive-QTOF	splash10-0005-0009000000-68cb2ea46d3193b85a6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudratricusxanthone A 20V, Positive-QTOF	splash10-014i-0029000000-0795b72c68891ed71fc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudratricusxanthone A 40V, Positive-QTOF	splash10-0229-1095000000-1e2a4ed8429bc1d5e8bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudratricusxanthone A 10V, Negative-QTOF	splash10-0002-0009000000-a929cac834871923dca9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudratricusxanthone A 20V, Negative-QTOF	splash10-0002-0009000000-b199b7d88a90bb89a7d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudratricusxanthone A 40V, Negative-QTOF	splash10-000i-0196000000-a4c2c7c62da09503fb5b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11153672

PDB ID

Not Available

ChEBI ID

65686

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cudratricusxanthone A (HMDB0250587)

MOL for HMDB0250587 (Cudratricusxanthone A)

3D MOL for HMDB0250587 (Cudratricusxanthone A)

3D SDF for HMDB0250587 (Cudratricusxanthone A)

3D-SDF for HMDB0250587 (Cudratricusxanthone A)

PDB for HMDB0250587 (Cudratricusxanthone A)

3D PDB for HMDB0250587 (Cudratricusxanthone A)

SMILES for HMDB0250587 (Cudratricusxanthone A)

INCHI for HMDB0250587 (Cudratricusxanthone A)

Structure for HMDB0250587 (Cudratricusxanthone A)

3D Structure for HMDB0250587 (Cudratricusxanthone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra