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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:51 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040675

Secondary Accession Numbers

HMDB40675

Metabolite Identification

Common Name

Artonin J

Description

Artonin J 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 J is considered to be a flavonoid lipid molecule. Artonin J is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, artonin J has been detected, but not quantified in, fruits and jackfruits. This could make artonin J a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061312022D          

 32 36  0  0  0  0            999 V2000
    4.8722   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

HMDB0040675
     RDKit          3D
Artonin J
 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.8676   -0.6548   -4.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.0589   -3.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6330   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.9850   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.5382   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.6066   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    2.6230   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    3.6264   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.6807    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    1.6635    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.6444   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    0.5857   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.4163   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4422    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.4512   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.4563   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -3.5007   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -4.5565   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -5.6057   -1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -4.5188    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.4626    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -3.5392    2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -2.4245    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.3828    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.3031    3.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3281    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.7263    2.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.9591    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.7876    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.9542    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    3.7365    3.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    3.5013    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.1861   -5.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.1525   -4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.3785   -5.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -0.2586   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -1.7473   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -0.2819   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.4155   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.8606   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.5309   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    4.3762   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.1942   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -3.5094   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -6.4097   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -5.3421    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -3.0025    3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.3377    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.8601    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    2.6467    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    2.5664    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    1.5778    4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1070    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    4.7602    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    3.8185    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    3.3494    4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 12  6  1  0
 26 14  2  0
 32  9  1  0
 28 10  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  8 42  1  0
 13 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END


  Mrv0541 05061312022D          

 32 36  0  0  0  0            999 V2000
    4.8722   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040675

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3

> <INCHI_KEY>
WQIPFMCXBWXUAV-UHFFFAOYSA-N

> <FORMULA>
C25H24O7

> <MOLECULAR_WEIGHT>
436.4539

> <EXACT_MASS>
436.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.88248380452907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.563288493

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.100384745812826

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.193168152160602

> <JCHEM_PKA_STRONGEST_BASIC>
13.934101808746126

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
120.39289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040675
     RDKit          3D
Artonin J
 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.8676   -0.6548   -4.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.0589   -3.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6330   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.9850   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.5382   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.6066   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    2.6230   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    3.6264   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.6807    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    1.6635    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.6444   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    0.5857   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.4163   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4422    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.4512   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.4563   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -3.5007   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -4.5565   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -5.6057   -1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -4.5188    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.4626    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -3.5392    2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -2.4245    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.3828    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.3031    3.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3281    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.7263    2.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.9591    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.7876    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.9542    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    3.7365    3.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    3.5013    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.1861   -5.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.1525   -4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.3785   -5.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -0.2586   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -1.7473   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -0.2819   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.4155   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.8606   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.5309   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    4.3762   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.1942   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -3.5094   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -6.4097   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -5.3421    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -3.0025    3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.3377    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.8601    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    2.6467    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    2.5664    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    1.5778    4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1070    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    4.7602    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    3.8185    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    3.3494    4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 12  6  1  0
 26 14  2  0
 32  9  1  0
 28 10  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  8 42  1  0
 13 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.095  -1.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.762  -4.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.181   2.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.492   3.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.427  -1.828   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.094  -2.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.243  -6.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.575  -6.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.761  -2.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.910  -7.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.241  -4.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.574  -4.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.906  -4.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.905  -2.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.237  -2.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.912  -8.758   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.574  -4.135   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.432  -4.140   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.237  -1.827   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.094   0.479   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.239  -4.142   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.860   2.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7   11   15                                                       
CONECT    8   11   16                                                       
CONECT    9   13   14                                                       
CONECT   10    1    2    5                                                  
CONECT   11    7    8   26                                                  
CONECT   12    6   20   22                                                  
CONECT   13    9   21   23                                                  
CONECT   14    9   17   25                                                  
CONECT   15    7   18   27                                                  
CONECT   16    8   18   31                                                  
CONECT   17   14   19   24                                                  
CONECT   18   15   16   21                                                  
CONECT   19   17   20   23                                                  
CONECT   20   12   19   28                                                  
CONECT   21   13   18   29                                                  
CONECT   22   12   24   30                                                  
CONECT   23   13   19   31                                                  
CONECT   24   17   22   32                                                  
CONECT   25    3    4   14   32                                             
CONECT   26   11                                                            
CONECT   27   15                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   16   23                                                       
CONECT   32   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0040675
HETATM    1  C1  UNL     1      -2.868  -0.655  -4.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.715  -0.059  -3.351  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.045  -0.633  -3.070  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.265   0.985  -2.659  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.920   1.538  -2.949  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.147   1.607  -1.662  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.387   2.623  -0.767  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.312   3.626  -1.054  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.721   2.681   0.441  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.176   1.663   0.666  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.445   0.644  -0.171  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.226   0.586  -1.399  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.019  -0.416  -2.272  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.287  -0.442   0.309  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.608  -1.451  -0.459  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.365  -2.456  -0.097  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.675  -3.501  -0.946  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.478  -4.557  -0.531  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.794  -5.606  -1.381  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.950  -4.519   0.754  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.649  -3.463   1.637  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.182  -3.539   2.900  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.853  -2.425   1.211  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.538  -1.383   2.046  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.956  -1.303   3.249  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.723  -0.328   1.618  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.342   0.726   2.573  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.909   1.959   1.916  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.122   2.788   2.652  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.194   1.954   3.261  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.536   3.737   3.611  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.696   3.501   1.539  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.599   0.186  -5.092  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.963  -1.152  -4.006  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.407  -1.378  -5.047  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.377  -0.259  -2.063  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.969  -1.747  -3.047  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.759  -0.282  -3.810  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.878   1.416  -1.895  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.390   0.861  -3.637  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.956   2.531  -3.409  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.488   4.376  -0.419  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.564  -1.194  -2.347  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.291  -3.509  -1.957  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.327  -6.410  -1.181  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.577  -5.342   1.086  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.194  -3.003   3.688  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.443   0.338   3.163  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.183   0.860   3.303  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.781   2.647   1.665  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.134   2.566   3.262  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.976   1.578   4.267  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.404   1.107   2.551  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.111   4.760   3.583  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.625   3.818   3.498  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.337   3.349   4.637  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   42
CONECT    9   10   10   32
CONECT   10   11   28
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   43
CONECT   14   15   26   26
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   44
CONECT   18   19   20   20
CONECT   19   45
CONECT   20   21   46
CONECT   21   22   23   23
CONECT   22   47
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   48   49
CONECT   28   29   50
CONECT   29   30   31   32
CONECT   30   51   52   53
CONECT   31   54   55   56
END

HMDB0040675
     RDKit          3D
Artonin J
 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.8676   -0.6548   -4.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.0589   -3.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6330   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.9850   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.5382   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.6066   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    2.6230   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    3.6264   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.6807    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    1.6635    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.6444   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    0.5857   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.4163   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4422    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.4512   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.4563   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -3.5007   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -4.5565   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -5.6057   -1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -4.5188    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.4626    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -3.5392    2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -2.4245    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.3828    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.3031    3.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3281    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.7263    2.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.9591    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.7876    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.9542    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    3.7365    3.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    3.5013    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.1861   -5.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.1525   -4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.3785   -5.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -0.2586   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -1.7473   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -0.2819   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.4155   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.8606   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.5309   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    4.3762   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.1942   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -3.5094   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -6.4097   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -5.3421    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -3.0025    3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.3377    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.8601    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    2.6467    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    2.5664    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    1.5778    4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1070    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    4.7602    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    3.8185    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    3.3494    4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 12  6  1  0
 26 14  2  0
 32  9  1  0
 28 10  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  8 42  1  0
 13 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₇

Average Molecular Weight

436.4539

Monoisotopic Molecular Weight

436.152203122

IUPAC Name

6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

Traditional Name

6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

CAS Registry Number

148719-51-1

SMILES

CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O

InChI Identifier

InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3

InChI Key

WQIPFMCXBWXUAV-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
1-naphthol
Naphthalene
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Polyol
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111522 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040675)

Cellular substructure

Membrane (HMDB: HMDB0040675)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040675)

Source

Exogenous

Food

Food (HMDB: HMDB0040675)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040675)

Not Available

Nutrient (HMDB: HMDB0040675)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	281 - 282 °C	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
Water Solubility	0.011 g/L	ALOGPS
logP	4.07	ALOGPS
logP	4.56	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-8.2	ChemAxon
pKa (Strongest Basic)	13.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.39 m³·mol⁻¹	ChemAxon
Polarizability	46.88 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
DeepCCS	[M+H]+	201.663	30932474
DeepCCS	[M-H]-	199.305	30932474
DeepCCS	[M-2H]-	232.545	30932474
DeepCCS	[M+Na]+	208.256	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin J	CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O	5586.6	Standard polar	33892256
Artonin J	CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O	3479.3	Standard non polar	33892256
Artonin J	CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O	4005.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin J,1TMS,isomer #1	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O)C=C2O1	3680.6	Semi standard non polar	33892256
Artonin J,1TMS,isomer #2	CC(C)=CCC1=C(O)C2=C3C(=C1O)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O1	3697.1	Semi standard non polar	33892256
Artonin J,1TMS,isomer #3	CC(C)=CCC1=C(O)C2=C3C(=C1O)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O1	3649.4	Semi standard non polar	33892256
Artonin J,1TMS,isomer #4	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O)=CC(O)=C2C1=O	3663.3	Semi standard non polar	33892256
Artonin J,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O)C=C2O1	3608.7	Semi standard non polar	33892256
Artonin J,2TMS,isomer #2	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O1	3640.9	Semi standard non polar	33892256
Artonin J,2TMS,isomer #3	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O1	3591.4	Semi standard non polar	33892256
Artonin J,2TMS,isomer #4	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O[Si](C)(C)C)=CC(O)=C2C1=O	3620.4	Semi standard non polar	33892256
Artonin J,2TMS,isomer #5	CC(C)=CCC1=C(O)C2=C3C(=C1O)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O1	3617.9	Semi standard non polar	33892256
Artonin J,2TMS,isomer #6	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3582.8	Semi standard non polar	33892256
Artonin J,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O1	3587.5	Semi standard non polar	33892256
Artonin J,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O1	3542.5	Semi standard non polar	33892256
Artonin J,3TMS,isomer #3	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O1	3624.8	Semi standard non polar	33892256
Artonin J,3TMS,isomer #4	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3569.1	Semi standard non polar	33892256
Artonin J,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C2=C3C(=C1O[Si](C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O1	3583.2	Semi standard non polar	33892256
Artonin J,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O)C=C2O1	3896.0	Semi standard non polar	33892256
Artonin J,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C2=C3C(=C1O)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O1	3912.5	Semi standard non polar	33892256
Artonin J,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C2=C3C(=C1O)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O1	3868.2	Semi standard non polar	33892256
Artonin J,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O)=CC(O)=C2C1=O	3896.8	Semi standard non polar	33892256
Artonin J,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O)C=C2O1	4067.9	Semi standard non polar	33892256
Artonin J,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O1	4095.5	Semi standard non polar	33892256
Artonin J,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O1	4034.8	Semi standard non polar	33892256
Artonin J,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4081.1	Semi standard non polar	33892256
Artonin J,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C2=C3C(=C1O)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O1	4069.6	Semi standard non polar	33892256
Artonin J,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4036.4	Semi standard non polar	33892256
Artonin J,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O1	4197.2	Semi standard non polar	33892256
Artonin J,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O1	4146.8	Semi standard non polar	33892256
Artonin J,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O1	4260.5	Semi standard non polar	33892256
Artonin J,3TBDMS,isomer #4	CC(C)=CCC1=C(O)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(C)(C)C3CC1=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4209.7	Semi standard non polar	33892256
Artonin J,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=C(CC3C(C)(C)O2)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O1	4324.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin J GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-4205900000-bf7ce86eea9f6cdd4464	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin J GC-MS (3 TMS) - 70eV, Positive	splash10-000i-2100039000-a8bfa27a4c636de201f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin J 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 J 10V, Positive-QTOF	splash10-000i-0003900000-a83a21d911479df8fbac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 20V, Positive-QTOF	splash10-015i-3019500000-1bf8bc05cc9b6283db84	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 40V, Positive-QTOF	splash10-02vi-6039000000-a1956de06632e909649a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 10V, Negative-QTOF	splash10-000i-0000900000-d410f62deb4a790192e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 20V, Negative-QTOF	splash10-000i-0002900000-55afc4a6dd1ea659f06c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 40V, Negative-QTOF	splash10-016u-4229400000-e1c8c556beee3f5b6625	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 10V, Positive-QTOF	splash10-000i-0000900000-254037e1a9b2771bb228	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 20V, Positive-QTOF	splash10-000i-0000900000-254037e1a9b2771bb228	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 40V, Positive-QTOF	splash10-0f79-0720900000-67395067fc36538fdaf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 10V, Negative-QTOF	splash10-000i-0000900000-4d20ffee5876aaf4048d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 20V, Negative-QTOF	splash10-000i-0000900000-4d20ffee5876aaf4048d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin J 40V, Negative-QTOF	splash10-0fb9-0609300000-5bc523fe2e44d9a9e9ef	2021-09-23	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

FDB020472

KNApSAcK ID

C00013481

Chemspider ID

24844323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258663

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Artonin J (HMDB0040675)

MOL for HMDB0040675 (Artonin J)

3D MOL for HMDB0040675 (Artonin J)

3D SDF for HMDB0040675 (Artonin J)

3D-SDF for HMDB0040675 (Artonin J)

PDB for HMDB0040675 (Artonin J)

3D PDB for HMDB0040675 (Artonin J)

SMILES for HMDB0040675 (Artonin J)

INCHI for HMDB0040675 (Artonin J)

Structure for HMDB0040675 (Artonin J)

3D Structure for HMDB0040675 (Artonin J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra