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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:48 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040674

Secondary Accession Numbers

HMDB40674

Metabolite Identification

Common Name

Artonin L

Description

Artonin L belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Thus, artonin L is considered to be a flavonoid. Artonin L has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make artonin L a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artonin L.

Structure

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


  Mrv0541 02241210182D          

 29 33  0  0  0  0            999 V2000
    2.1007   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0040674
     RDKit          3D
Artonin L
 49 53  0  0  0  0  0  0  0  0999 V2000
    6.2352   -1.7697   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998   -0.3681   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.2688   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    1.6298   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    2.3240   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.6757   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.5719   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    2.1910   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    3.4395   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.3982   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.0397   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.5062   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.1905   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.4561   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.8343   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -2.1974   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.7950    0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -4.1698    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -2.9012    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.2380    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -2.9351    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.8848   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.2349   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.1812   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    2.0539   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.3570    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    2.5470   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.2293    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.1136   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.1949   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   -2.1173   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -2.1518    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    2.1851   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    4.4006   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.5260   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -4.3721    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -4.4959    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -4.7419   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -3.9696    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256   -2.4972    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    1.1762   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.9620   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.3628    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    2.9212    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    2.3088   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    3.3971   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    2.1656    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    0.4183    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.8484    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14  3  1  0
 23 15  1  0
 13  7  1  0
 29 22  1  0
 25 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END


  Mrv0541 02241210182D          

 29 33  0  0  0  0            999 V2000
    2.1007   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040674

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-22(2)11-7-10-19(25)17-12(23)5-9(26-3)6-15(17)28-20(10)18-14(27-4)8-13(24)21(29-22)16(11)18/h5-6,8,11,23-24H,7H2,1-4H3

> <INCHI_KEY>
LDQNIBPJKBVZEF-UHFFFAOYSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.39

> <EXACT_MASS>
396.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.126173503702674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,17-dihydroxy-6,19-dimethoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.1265096056666675

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.574023230525423

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.260304468573883

> <JCHEM_PKA_STRONGEST_BASIC>
-4.364576363009617

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
105.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonin L

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040674
     RDKit          3D
Artonin L
 49 53  0  0  0  0  0  0  0  0999 V2000
    6.2352   -1.7697   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998   -0.3681   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.2688   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    1.6298   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    2.3240   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.6757   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.5719   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    2.1910   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    3.4395   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.3982   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.0397   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.5062   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.1905   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.4561   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.8343   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -2.1974   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.7950    0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -4.1698    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -2.9012    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.2380    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -2.9351    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.8848   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.2349   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.1812   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    2.0539   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.3570    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    2.5470   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.2293    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.1136   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.1949   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   -2.1173   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -2.1518    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    2.1851   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    4.4006   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.5260   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -4.3721    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -4.4959    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -4.7419   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -3.9696    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256   -2.4972    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    1.1762   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.9620   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.3628    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    2.9212    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    2.3088   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    3.3971   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    2.1656    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    0.4183    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.8484    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14  3  1  0
 23 15  1  0
 13  7  1  0
 29 22  1  0
 25 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.921  -3.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.255  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.255  -1.154   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.369   0.280   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.078   3.463   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.078   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.412   1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.412  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.744  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.078  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.078   1.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.744   1.924   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.744   3.463   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.743  -0.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.409  -1.154   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.078  -1.154   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.256  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.256   1.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.587   1.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.921   1.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.921  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.587  -1.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.587  -2.694   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.256  -3.463   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.587  -3.463   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.409   1.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.409   3.091   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.743   2.322   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.078  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3   26                                                       
CONECT    5    6                                                            
CONECT    6    5    7   18                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   10   14                                                       
CONECT   16    8   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18    6   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21    3   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23    1   22   24                                                  
CONECT   24   23   29                                                       
CONECT   25    2                                                            
CONECT   26    4   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0040674
HETATM    1  C1  UNL     1       6.235  -1.770  -0.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.100  -0.368  -0.244  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.869   0.269  -0.268  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.770   1.630  -0.330  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.546   2.324  -0.356  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.576   3.676  -0.419  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.382   1.572  -0.316  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.150   2.191  -0.337  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.015   3.439  -0.393  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.013   1.398  -0.293  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.187   0.040  -0.235  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.379  -0.506  -0.216  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.500   0.190  -0.253  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.720  -0.456  -0.229  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.997  -0.834  -0.202  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.926  -2.197  -0.012  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.310  -2.795   0.028  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.526  -4.170   0.214  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.122  -2.901   0.131  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.355  -2.238   0.082  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.537  -2.935   0.226  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.423  -0.885  -0.108  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.201  -0.235  -0.248  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.458   1.181  -0.581  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.347   2.054  -0.234  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.757   1.357   0.206  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.541   2.547  -0.211  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.504   1.229   1.669  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.392   0.114  -0.210  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.496  -2.195  -0.920  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.235  -2.117  -0.478  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.986  -2.152   0.849  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.715   2.185  -0.360  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.958   4.401  -0.450  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.719  -1.526  -0.179  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.601  -4.372   0.025  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.330  -4.496   1.261  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.081  -4.742  -0.509  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.091  -3.970   0.280  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.426  -2.497   0.197  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.712   1.176  -1.681  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.277   2.962  -0.882  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.460   2.363   0.845  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.118   2.921   0.674  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.287   2.309  -0.983  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.877   3.397  -0.507  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.219   2.166   2.163  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.750   0.418   1.811  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.437   0.848   2.164  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   33
CONECT    5    6    7    7
CONECT    6   34
CONECT    7    8   13
CONECT    8    9    9   10
CONECT   10   11   11   25
CONECT   11   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   35
CONECT   15   16   16   23
CONECT   16   17   19
CONECT   17   18
CONECT   18   36   37   38
CONECT   19   20   20   39
CONECT   20   21   22
CONECT   21   40
CONECT   22   23   23   29
CONECT   23   24
CONECT   24   25   26   41
CONECT   25   42   43
CONECT   26   27   28   29
CONECT   27   44   45   46
CONECT   28   47   48   49
END

HMDB0040674
     RDKit          3D
Artonin L
 49 53  0  0  0  0  0  0  0  0999 V2000
    6.2352   -1.7697   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998   -0.3681   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.2688   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    1.6298   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    2.3240   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.6757   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.5719   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    2.1910   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    3.4395   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.3982   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.0397   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.5062   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.1905   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.4561   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.8343   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -2.1974   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.7950    0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -4.1698    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -2.9012    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.2380    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -2.9351    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.8848   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.2349   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.1812   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    2.0539   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.3570    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    2.5470   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.2293    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.1136   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.1949   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   -2.1173   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -2.1518    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    2.1851   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    4.4006   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.5260   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -4.3721    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -4.4959    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -4.7419   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -3.9696    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256   -2.4972    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    1.1762   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.9620   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.3628    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    2.9212    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    2.3088   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    3.3971   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    2.1656    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    0.4183    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.8484    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14  3  1  0
 23 15  1  0
 13  7  1  0
 29 22  1  0
 25 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a,6-dihydro-3,8-Dihydroxy-1,10-dimethoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one	HMDB

Chemical Formula

C₂₂H₂₀O₇

Average Molecular Weight

396.39

Monoisotopic Molecular Weight

396.120902994

IUPAC Name

8,17-dihydroxy-6,19-dimethoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one

Traditional Name

artonin L

CAS Registry Number

148719-52-2

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2OC

InChI Identifier

InChI=1S/C22H20O7/c1-22(2)11-7-10-19(25)17-12(23)5-9(26-3)6-15(17)28-20(10)18-14(27-4)8-13(24)21(29-22)16(11)18/h5-6,8,11,23-24H,7H2,1-4H3

InChI Key

LDQNIBPJKBVZEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Naphthopyranone
Xanthone
Naphthopyran
Chromone
Naphthalene
Coumaran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111520 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040674)

Cellular substructure

Membrane (HMDB: HMDB0040674)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040674)

Source

Exogenous

Food

Food (HMDB: HMDB0040674)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040674)

Not Available

Nutrient (HMDB: HMDB0040674)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	249 - 250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.81 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	0.032 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	41.13 Å³	ChemAxon
Number of Rings	5	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]+	189.82	31661259
DarkChem	[M-H]-	191.226	31661259
DeepCCS	[M+H]+	195.48	30932474
DeepCCS	[M-H]-	193.084	30932474
DeepCCS	[M-2H]-	226.018	30932474
DeepCCS	[M+Na]+	201.392	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.2	32859911
AllCCS	[M-H]-	197.9	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin L	COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2OC	5127.7	Standard polar	33892256
Artonin L	COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2OC	3436.0	Standard non polar	33892256
Artonin L	COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2OC	3661.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin L,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(OC)C=C(O)C2=C1C(C3)C(C)(C)O2	3424.9	Semi standard non polar	33892256
Artonin L,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(C3)C(C)(C)O2	3425.7	Semi standard non polar	33892256
Artonin L,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(OC)C=C(O[Si](C)(C)C)C2=C1C(C3)C(C)(C)O2	3345.1	Semi standard non polar	33892256
Artonin L,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(OC)C=C(O)C2=C1C(C3)C(C)(C)O2	3639.3	Semi standard non polar	33892256
Artonin L,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(C3)C(C)(C)O2	3645.9	Semi standard non polar	33892256
Artonin L,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(OC)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(C3)C(C)(C)O2	3798.0	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 - Artonin L GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc1-0519000000-f572ec85456b80c01544	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin L GC-MS (2 TMS) - 70eV, Positive	splash10-00vi-3251890000-a96793fe0ccb430daacf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin L 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 - Artonin L 10V, Negative-QTOF	splash10-0002-0009000000-8bb90e754011fd1e7f0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 20V, Negative-QTOF	splash10-0002-0009000000-523135af9e0212267dbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 40V, Negative-QTOF	splash10-0002-1059000000-afc0bd40db8c18cd1d7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 10V, Negative-QTOF	splash10-0002-0009000000-54596df843a8eea22e95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 20V, Negative-QTOF	splash10-0002-0009000000-54596df843a8eea22e95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 40V, Negative-QTOF	splash10-00di-0693000000-8f85486fac9976496c44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 10V, Positive-QTOF	splash10-0002-0009000000-f3e574f91e7ab9be88e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 20V, Positive-QTOF	splash10-00mk-0109000000-1a873e75469f51ca1107	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 40V, Positive-QTOF	splash10-000i-0429000000-1abe2eacb4ffd3d6350f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 10V, Positive-QTOF	splash10-0002-0009000000-bad59473d38f9f345cb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 20V, Positive-QTOF	splash10-0002-0009000000-bad59473d38f9f345cb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin L 40V, Positive-QTOF	splash10-014j-0729000000-b17925ac889f3a2cc984	2021-09-24	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

FDB020471

KNApSAcK ID

C00013479

Chemspider ID

24844321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258662

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885331

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 Artonin L (HMDB0040674)

MOL for HMDB0040674 (Artonin L)

3D MOL for HMDB0040674 (Artonin L)

3D SDF for HMDB0040674 (Artonin L)

3D-SDF for HMDB0040674 (Artonin L)

PDB for HMDB0040674 (Artonin L)

3D PDB for HMDB0040674 (Artonin L)

SMILES for HMDB0040674 (Artonin L)

INCHI for HMDB0040674 (Artonin L)

Structure for HMDB0040674 (Artonin L)

3D Structure for HMDB0040674 (Artonin L)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra