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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:10:09 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037913

Secondary Accession Numbers

HMDB37913

Metabolite Identification

Common Name

Artomunoxanthentrione

Description

Artomunoxanthentrione belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Thus, artomunoxanthentrione is considered to be a flavonoid. Artomunoxanthentrione has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make artomunoxanthentrione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artomunoxanthentrione.

Structure

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


  Mrv0541 01241302032D          

 33 37  0  0  0  0            999 V2000
    1.4536   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -5.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
 16 11  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  2  0  0  0  0
  1 22  1  0  0  0  0
  1  2  2  0  0  0  0
 21  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
  4 25  1  0  0  0  0
  8 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 16 30  2  0  0  0  0
 17 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0037913
     RDKit          3D
Artomunoxanthentrione
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.3373   -0.4927   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.3161   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -2.6996   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -0.8853   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.4521   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.0979   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -1.7211   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -2.5548   -2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.3990   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.0091   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -2.9351   -3.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -1.6353   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.7025   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.1081   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4648   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.1363    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.1743   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.4065    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.0395   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    0.6478    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895    0.3488    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6357    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    2.1925    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    3.0413    3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.9548    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.3755    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    1.6941    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.8722    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    1.2111    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.6153    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    1.8013    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -0.1031    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.3144   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    0.5003   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.7829   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437   -2.6492   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -3.0887   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -3.3560   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -2.1850   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -3.3772   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -2.0812   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    2.4648    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    3.3479    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    3.9249    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    2.6816    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.3077    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    1.9577    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    2.1580   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    1.4873   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    2.5877    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -1.1079    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    0.4709    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.1680    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19  4  1  0
 17  6  2  0
 26 18  1  0
 15  9  1  0
 33 13  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
 11 40  1  0
 12 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
 31 48  1  0
 31 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
M  END


  Mrv0541 01241302032D          

 33 37  0  0  0  0            999 V2000
    1.4536   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -5.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
 16 11  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  2  0  0  0  0
  1 22  1  0  0  0  0
  1  2  2  0  0  0  0
 21  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
  4 25  1  0  0  0  0
  8 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 16 30  2  0  0  0  0
 17 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037913

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3

> <INCHI_KEY>
HYOUKKTWDGSFHB-UHFFFAOYSA-N

> <FORMULA>
C26H20O7

> <MOLECULAR_WEIGHT>
444.4328

> <EXACT_MASS>
444.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5976278777044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-19-methoxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.358036816333334

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.325356335492527

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.34996996538834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597838704552317

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
124.0027

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artomunoxanthentrione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037913
     RDKit          3D
Artomunoxanthentrione
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.3373   -0.4927   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.3161   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -2.6996   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -0.8853   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.4521   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.0979   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -1.7211   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -2.5548   -2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.3990   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.0091   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -2.9351   -3.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -1.6353   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.7025   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.1081   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4648   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.1363    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.1743   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.4065    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.0395   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    0.6478    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895    0.3488    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6357    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    2.1925    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    3.0413    3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.9548    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.3755    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    1.6941    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.8722    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    1.2111    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.6153    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    1.8013    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -0.1031    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.3144   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    0.5003   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.7829   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437   -2.6492   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -3.0887   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -3.3560   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -2.1850   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -3.3772   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -2.0812   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    2.4648    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    3.3479    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    3.9249    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    2.6816    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.3077    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    1.9577    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    2.1580   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    1.4873   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    2.5877    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -1.1079    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    0.4709    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.1680    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19  4  1  0
 17  6  2  0
 26 18  1  0
 15  9  1  0
 33 13  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
 11 40  1  0
 12 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
 31 48  1  0
 31 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 24-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-13         0                                  
HETATM    1  C   UNK     0       2.713 -10.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.380 -11.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.380 -12.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.713 -13.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.047 -12.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.047 -11.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.381 -10.340   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.381 -13.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.714 -12.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.714 -11.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.048 -10.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.048 -13.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.382 -12.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.382 -11.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.382  -8.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.048  -8.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.715 -10.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.715  -8.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.380  -8.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.046  -8.800   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.046 -10.340   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.713  -8.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.288  -8.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.046  -7.260   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.713 -14.960   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.381 -14.960   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.715 -13.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.049 -12.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.715 -14.960   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.714  -8.030   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.049 -11.110   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.049  -8.030   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.383  -8.800   0.000  0.00  0.00           C+0
CONECT    1    6   22    2                                                  
CONECT    2    3    1   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   26                                                  
CONECT    9    8   10   12                                                  
CONECT   10    7   11    9                                                  
CONECT   11   10   14   16                                                  
CONECT   12    9   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   17   11                                                  
CONECT   15   16   18                                                       
CONECT   16   11   15   30                                                  
CONECT   17   14   18   31                                                  
CONECT   18   17   15   32                                                  
CONECT   19   20   22                                                       
CONECT   20   19   21   23   24                                             
CONECT   21    2   20                                                       
CONECT   22    1   19                                                       
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25    4                                                            
CONECT   26    8                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0037913
HETATM    1  C1  UNL     1      -5.337  -0.493  -2.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.580  -1.316  -1.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.071  -2.700  -1.210  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.283  -0.885  -1.042  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.176  -1.452  -1.636  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.913  -1.098  -1.247  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.132  -1.721  -1.903  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.089  -2.555  -2.793  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.412  -1.399  -1.549  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.482  -2.009  -2.191  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.372  -2.935  -3.178  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.774  -1.635  -1.782  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.938  -0.703  -0.787  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.866  -0.108  -0.162  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.571  -0.465  -0.553  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.585   0.136   0.080  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.649  -0.174  -0.261  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.765   0.406   0.349  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.053   0.040  -0.053  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.198   0.648   0.607  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.389   0.349   0.285  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.992   1.636   1.679  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.126   2.193   2.282  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.909   3.041   3.393  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.770   1.955   2.026  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.583   1.376   1.400  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.422   1.694   1.747  1.00  0.00           O  
HETATM   28  C22 UNL     1       3.091   0.872   0.884  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.299   1.211   1.254  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.487   0.615   0.629  1.00  0.00           C  
HETATM   31  C25 UNL     1       6.286   1.801   0.066  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.351  -0.103   1.680  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.199  -0.314  -0.363  1.00  0.00           O  
HETATM   34  H1  UNL     1      -4.979   0.500  -2.416  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.320  -0.783  -2.568  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.144  -2.649  -0.896  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.486  -3.089  -0.373  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.994  -3.356  -2.099  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.337  -2.185  -2.418  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.677  -3.377  -3.654  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.626  -2.081  -2.250  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.386   2.465   4.199  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.877   3.348   3.791  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.301   3.925   3.089  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.647   2.682   2.814  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.201   1.308   1.340  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.400   1.958   2.050  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.682   2.158  -0.807  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.290   1.487  -0.223  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.327   2.588   0.846  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.930  -1.108   1.784  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.427   0.471   2.606  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.370  -0.168   1.249  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3    4
CONECT    3   36   37   38
CONECT    4    5    5   19
CONECT    5    6   39
CONECT    6    7   17   17
CONECT    7    8    8    9
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   40
CONECT   12   13   13   41
CONECT   13   14   33
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   42   43   44
CONECT   25   26   45
CONECT   26   27   27
CONECT   28   29   29   46
CONECT   29   30   47
CONECT   30   31   32   33
CONECT   31   48   49   50
CONECT   32   51   52   53
END

HMDB0037913
     RDKit          3D
Artomunoxanthentrione
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.3373   -0.4927   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.3161   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -2.6996   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -0.8853   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.4521   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.0979   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -1.7211   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -2.5548   -2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.3990   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.0091   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -2.9351   -3.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -1.6353   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.7025   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.1081   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4648   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.1363    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.1743   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.4065    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.0395   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    0.6478    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895    0.3488    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.6357    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    2.1925    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    3.0413    3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.9548    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.3755    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    1.6941    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.8722    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    1.2111    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.6153    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    1.8013    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -0.1031    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.3144   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    0.5003   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.7829   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437   -2.6492   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -3.0887   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -3.3560   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -2.1850   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -3.3772   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -2.0812   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    2.4648    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    3.3479    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    3.9249    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    2.6816    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.3077    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    1.9577    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    2.1580   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    1.4873   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    2.5877    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -1.1079    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    0.4709    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.1680    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19  4  1  0
 17  6  2  0
 26 18  1  0
 15  9  1  0
 33 13  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
 11 40  1  0
 12 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
 31 48  1  0
 31 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-11-methoxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-H]xanthene-7,10,13-trione	HMDB

Chemical Formula

C₂₆H₂₀O₇

Average Molecular Weight

444.4328

Monoisotopic Molecular Weight

444.120902994

IUPAC Name

11-hydroxy-19-methoxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione

Traditional Name

artomunoxanthentrione

CAS Registry Number

139921-73-6

SMILES

COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O

InChI Identifier

InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3

InChI Key

HYOUKKTWDGSFHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Naphthopyranone
Naphthopyran
Pyranochromene
Naphthoquinone
2,2-dimethyl-1-benzopyran
Chromone
Naphthalene
Quinone
Styrene
Aryl ketone
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111528 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037913)

Cellular substructure

Membrane (HMDB: HMDB0037913)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037913)

Source

Exogenous

Food

Food (HMDB: HMDB0037913)

Fruit

Tropical fruit

Breadfruit (FooDB: FOOD00309)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037913)

Not Available

Nutrient (HMDB: HMDB0037913)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0024 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	0.0032 g/L	ALOGPS
logP	3.59	ALOGPS
logP	4.36	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124 m³·mol⁻¹	ChemAxon
Polarizability	46.6 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]+	203.762	31661259
DarkChem	[M-H]-	201.982	31661259
DeepCCS	[M+H]+	209.664	30932474
DeepCCS	[M-H]-	207.269	30932474
DeepCCS	[M-2H]-	240.152	30932474
DeepCCS	[M+Na]+	215.577	30932474
AllCCS	[M+H]+	205.9	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	208.3	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artomunoxanthentrione	COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O	5086.9	Standard polar	33892256
Artomunoxanthentrione	COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O	3610.2	Standard non polar	33892256
Artomunoxanthentrione	COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O	3983.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artomunoxanthentrione,1TMS,isomer #1	C=C(C)C1=CC2=C(OC3=C4C=CC(C)(C)OC4=CC(O[Si](C)(C)C)=C3C2=O)C2=C1C(=O)C(OC)=CC2=O	3778.9	Semi standard non polar	33892256
Artomunoxanthentrione,1TBDMS,isomer #1	C=C(C)C1=CC2=C(OC3=C4C=CC(C)(C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C1C(=O)C(OC)=CC2=O	3962.4	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 - Artomunoxanthentrione GC-MS (Non-derivatized) - 70eV, Positive	splash10-02di-0245900000-1caa37663074ac21ecc1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artomunoxanthentrione GC-MS (1 TMS) - 70eV, Positive	splash10-0fkc-2160940000-f47459376217f985dbf0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artomunoxanthentrione 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 - Artomunoxanthentrione 10V, Positive-QTOF	splash10-0002-0000900000-ef56bbf91a362c67676a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 20V, Positive-QTOF	splash10-0002-1001900000-3c52c55bce04e38a1b45	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 40V, Positive-QTOF	splash10-00kr-7009200000-21d5e2bdc9db7aa1e18a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 10V, Negative-QTOF	splash10-0006-0000900000-6514434bd7e567a0fcc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 20V, Negative-QTOF	splash10-0006-0000900000-ae83890b698b9f4ca952	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 40V, Negative-QTOF	splash10-0a4i-2009100000-1c917e7ecc14ef153008	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 10V, Positive-QTOF	splash10-0002-0000900000-9c332e1867173c33ceac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 20V, Positive-QTOF	splash10-0002-0000900000-cc10f19c75906d63703e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 40V, Positive-QTOF	splash10-0gy9-1009500000-68a57f279b19ec3a10d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 10V, Negative-QTOF	splash10-0006-0000900000-c811abcaebd5325a23e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 20V, Negative-QTOF	splash10-0006-0000900000-23be2a85fbab6ead9283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artomunoxanthentrione 40V, Negative-QTOF	splash10-0uk9-0009700000-a34c3653ee38dd5a7d90	2021-09-22	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

FDB017069

KNApSAcK ID

C00013483

Chemspider ID

24844329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15725888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1864151

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 Artomunoxanthentrione (HMDB0037913)

MOL for HMDB0037913 (Artomunoxanthentrione)

3D MOL for HMDB0037913 (Artomunoxanthentrione)

3D SDF for HMDB0037913 (Artomunoxanthentrione)

3D-SDF for HMDB0037913 (Artomunoxanthentrione)

PDB for HMDB0037913 (Artomunoxanthentrione)

3D PDB for HMDB0037913 (Artomunoxanthentrione)

SMILES for HMDB0037913 (Artomunoxanthentrione)

INCHI for HMDB0037913 (Artomunoxanthentrione)

Structure for HMDB0037913 (Artomunoxanthentrione)

3D Structure for HMDB0037913 (Artomunoxanthentrione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra