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Showing metabocard for Dulcisxanthone B (HMDB0304617)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:09:23 UTC
Update Date2021-09-24 11:09:23 UTC
HMDB IDHMDB0304617
Secondary Accession NumbersNone
Metabolite Identification
Common NameDulcisxanthone B
DescriptionSCHEMBL3745323 belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on SCHEMBL3745323.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304617 (Dulcisxanthone B)


  Mrv1652309272007262D          

 30 32  0  0  0  0            999 V2000
 2500.4113 2497.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1242 2497.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1242 2496.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4113 2495.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2495.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9813 2497.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5493 2497.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1194 2499.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2651 2499.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1194 2498.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.4023 2498.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6874 2498.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.9724 2498.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6874 2497.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2498.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2499.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5494 2498.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8354 2498.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8354 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5493 2499.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1238 2498.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4099 2498.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4098 2499.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1238 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9801 2498.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2498.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2499.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9801 2499.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6940 2499.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6940 2498.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 21  1  0  0  0  0
 21 15  1  0  0  0  0
 24 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19  8  1  0  0  0  0
 18 10  1  0  0  0  0
 17  7  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25  6  2  0  0  0  0
 26 17  2  0  0  0  0
 20 27  2  0  0  0  0
 22 30  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304617 (Dulcisxanthone B)

HMDB0304617
     RDKit          3D
Dulcisxanthone B
 56 58  0  0  0  0  0  0  0  0999 V2000
    4.2492   -4.3355    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.9280    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.1994    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -2.9052    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -2.1726   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -2.8190   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -2.2162   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -2.9771   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -2.4238   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -3.2033   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.0333   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -0.4733   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -0.2398   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.2433   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    1.7339   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    2.3551    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.5672    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    2.8582    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -0.8484   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.1467    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.0780    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.8058    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.1411    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.1984    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.8384    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.2109    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    1.2367    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    1.9882    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.3838   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    3.4594    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -4.7183    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -4.8330    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -4.6660   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -3.9654    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -4.0473   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.2047   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313   -1.0353   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    1.7295   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    1.6144    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    1.5831   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    1.5708    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    3.0199    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    3.2443    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890    2.3974   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    3.9509    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473    2.6274    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    1.8854    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.5406   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.6913    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.7078    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.8149   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    2.1424   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    0.6928   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    3.7030    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    3.9473   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.8861    0.4465 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  3  1  0
 22  5  2  0
 19  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
M  END
Download

3D SDF for HMDB0304617 (Dulcisxanthone B)


  Mrv1652309272007262D          

 30 32  0  0  0  0            999 V2000
 2500.4113 2497.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1242 2497.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1242 2496.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4113 2495.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2495.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9813 2497.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5493 2497.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1194 2499.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2651 2499.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1194 2498.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.4023 2498.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6874 2498.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.9724 2498.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6874 2497.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2498.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2499.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5494 2498.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8354 2498.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8354 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5493 2499.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1238 2498.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4099 2498.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4098 2499.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1238 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9801 2498.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2498.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2499.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9801 2499.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6940 2499.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6940 2498.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 21  1  0  0  0  0
 21 15  1  0  0  0  0
 24 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19  8  1  0  0  0  0
 18 10  1  0  0  0  0
 17  7  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25  6  2  0  0  0  0
 26 17  2  0  0  0  0
 20 27  2  0  0  0  0
 22 30  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304617

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(29-5)11-19-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)16(25)10-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3

> <INCHI_KEY>
ZKLPJPFTGPFGBI-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.790636417594726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.998406988333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.278803009570394

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.400411996263845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7359176261087055

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.70779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304617 (Dulcisxanthone B)

HMDB0304617
     RDKit          3D
Dulcisxanthone B
 56 58  0  0  0  0  0  0  0  0999 V2000
    4.2492   -4.3355    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.9280    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.1994    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -2.9052    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -2.1726   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -2.8190   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -2.2162   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -2.9771   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -2.4238   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -3.2033   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.0333   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -0.4733   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -0.2398   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.2433   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    1.7339   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    2.3551    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.5672    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    2.8582    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -0.8484   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.1467    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.0780    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.8058    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.1411    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.1984    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.8384    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.2109    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    1.2367    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    1.9882    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.3838   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    3.4594    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -4.7183    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -4.8330    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -4.6660   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -3.9654    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -4.0473   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.2047   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313   -1.0353   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    1.7295   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    1.6144    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    1.5831   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    1.5708    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    3.0199    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    3.2443    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890    2.3974   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    3.9509    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473    2.6274    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    1.8854    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.5406   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.6913    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.7078    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.8149   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    2.1424   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    0.6928   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    3.7030    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    3.9473   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.8861    0.4465 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  3  1  0
 22  5  2  0
 19  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
M  END
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PDB for HMDB0304617 (Dulcisxanthone B)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4667.4344661.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4668.7654661.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4668.7654659.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4667.4344658.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4670.1004658.905   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4664.7654661.987   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4662.0924661.987   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4659.4234666.610   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4657.8284665.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4659.4234663.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4658.0844664.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4656.7504663.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4655.4154664.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4656.7504661.987   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4670.1004663.528   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4670.1004666.610   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    4662.0924663.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4660.7594664.299   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4660.7594665.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4662.0924666.607   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4668.7644664.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4667.4324663.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4667.4324666.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4668.7644665.837   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4664.7634663.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4663.4304664.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4663.4304665.838   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    4664.7634666.607   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    4666.0964665.838   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4666.0964664.299   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   25                                                            
CONECT    7   17                                                            
CONECT    8    9   19                                                       
CONECT    9    8                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   21                                                            
CONECT   16   24                                                            
CONECT   17   18    7   26                                                  
CONECT   18   17   19   10                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19   27                                                       
CONECT   21   22   24   15                                                  
CONECT   22   21    1   30                                                  
CONECT   23   24   29                                                       
CONECT   24   23   21   16                                                  
CONECT   25   26   30    6                                                  
CONECT   26   25   27   17                                                  
CONECT   27   26   28   20                                                  
CONECT   28   27   29                                                       
CONECT   29   30   28   23                                                  
CONECT   30   25   29   22                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END
Download

3D PDB for HMDB0304617 (Dulcisxanthone B)

COMPND    HMDB0304617
HETATM    1  C1  UNL     1       4.249  -4.336   0.317  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.239  -2.928   0.441  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.045  -2.199   0.334  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.894  -2.905   0.106  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.704  -2.173  -0.000  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.406  -2.819  -0.217  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.558  -2.216  -0.329  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.711  -2.977  -0.560  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.960  -2.424  -0.689  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.077  -3.203  -0.917  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.044  -1.033  -0.578  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.311  -0.473  -0.706  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.940  -0.240  -0.351  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.025   1.243  -0.242  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.402   1.734  -0.512  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.120   2.355   0.404  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.517   2.567   1.754  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.494   2.858   0.174  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.702  -0.848  -0.228  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.533  -0.147   0.002  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.608   1.078   0.102  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.669  -0.806   0.117  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.867  -0.141   0.348  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.931   1.198   0.476  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.073  -0.838   0.459  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.372  -0.211   0.700  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.391   1.237   0.861  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.077   1.988   0.033  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.846   1.384  -1.081  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.099   3.459   0.193  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.284  -4.718   0.146  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.769  -4.833   1.188  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.650  -4.666  -0.577  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.827  -3.965   0.002  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.580  -4.047  -0.637  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.961  -4.205  -0.989  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.131  -1.035  -0.871  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.414   1.729  -1.063  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.754   1.614   0.766  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.810   1.583  -1.499  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.254   1.571   2.175  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.238   3.020   2.462  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.661   3.244   1.647  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.889   2.397  -0.757  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.429   3.951   0.030  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.147   2.627   1.051  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.271   1.885   0.441  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.041  -0.541  -0.151  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.840  -0.691   1.593  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.852   1.708   1.657  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.197   0.815  -1.792  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.460   2.142  -1.615  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.601   0.693  -0.606  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.841   3.703   0.974  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.478   3.947  -0.742  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.108   3.886   0.446  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   34
CONECT    5    6   22   22
CONECT    6    7
CONECT    7    8    8   19
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   36
CONECT   11   12   13
CONECT   12   37
CONECT   13   14   19   19
CONECT   14   15   38   39
CONECT   15   16   16   40
CONECT   16   17   18
CONECT   17   41   42   43
CONECT   18   44   45   46
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   47
CONECT   25   26
CONECT   26   27   48   49
CONECT   27   28   28   50
CONECT   28   29   30
CONECT   29   51   52   53
CONECT   30   54   55   56
END
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SMILES for HMDB0304617 (Dulcisxanthone B)

COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CC=C(C)C
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INCHI for HMDB0304617 (Dulcisxanthone B)

InChI=1S/C24H26O6/c1-12(2)6-8-14-17(29-5)11-19-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)16(25)10-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,6,7-Trihydroxy-3-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-onePhytoBank
Chemical FormulaC24H26O6
Average Molecular Weight410.466
Monoisotopic Molecular Weight410.172938557
IUPAC Name1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one
CAS Registry NumberNot Available
SMILES
COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CC=C(C)C
InChI Identifier
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(29-5)11-19-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)16(25)10-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
InChI KeyZKLPJPFTGPFGBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent8-prenylated xanthones
Alternative Parents
Substituents
  • 8-prenylated xanthone
  • 2-prenylated xanthone
  • Chromone
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Polyol
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.43ALOGPS
logP6ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.4ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity117.71 m³·mol⁻¹ChemAxon
Polarizability44.79 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+199.87632859911
AllCCS[M+H-H2O]+197.19632859911
AllCCS[M+Na]+203.05832859911
AllCCS[M+NH4]+202.34932859911
AllCCS[M-H]-196.69332859911
AllCCS[M+Na-2H]-196.45432859911
AllCCS[M+HCOO]-196.36132859911
DeepCCS[M+H]+200.84830932474
DeepCCS[M-H]-198.45330932474
DeepCCS[M-2H]-231.34430932474
DeepCCS[M+Na]+206.76230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 10V, Positive-QTOFsplash10-03di-1007900000-b8c68c584fd4cbb1b7542019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 20V, Positive-QTOFsplash10-0a4i-5009100000-fb95a09a422dc9094fde2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 40V, Positive-QTOFsplash10-0aos-9026000000-e47b57b0f54021a2d5822019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 10V, Negative-QTOFsplash10-0a4i-0001900000-fbbaa3153243adb910b32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 20V, Negative-QTOFsplash10-0a4l-0019700000-ae8160e6b403d564f4a02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 40V, Negative-QTOFsplash10-0a6r-0659000000-c4e11b535fd40b1b7d6f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 10V, Positive-QTOFsplash10-08fr-0026900000-7ce779193dc388764ffa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 20V, Positive-QTOFsplash10-0bta-0059300000-4857994110499b059d0e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 40V, Positive-QTOFsplash10-000j-1095000000-36739379469af00110152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 10V, Negative-QTOFsplash10-0a4i-0000900000-d2c445cbedf3cebfa6b32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 20V, Negative-QTOFsplash10-0a4i-0006900000-4d7be296ef739d7dd40e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulcisxanthone B 40V, Negative-QTOFsplash10-0pbc-1129200000-6092490ece9ef716da9a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093568
KNApSAcK IDC00035298
Chemspider ID9764389
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11589626
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available