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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:12:28 UTC

Update Date

2021-09-24 11:12:28 UTC

HMDB ID

HMDB0304624

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone

Description

1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-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 1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one.

Structure

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


  Mrv1652309272007462D          

 30 32  0  0  0  0            999 V2000
 2502.0725 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2501.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2502.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0725 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4985 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6423 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2144 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0742 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6461 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2497.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2498.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3536 2498.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2500.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2499.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2499.5884    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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 17  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
  1 21  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  6  2  0  0  0  0
 17 30  2  0  0  0  0
 29 18  2  0  0  0  0
 24 27  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0304624
     RDKit          3D
1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.1480   -4.5263   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.2507   -2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -2.3333   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -2.6108   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -1.7025   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -2.0066   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -3.1255   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.0957   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.3423   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -2.5049   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.3626    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -0.6844    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    0.3616    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.9832    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    2.0435    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.6412   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.8318    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.8102    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.0464    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.1109   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.3670   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.4844   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.1979   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.1243   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    1.1730    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    2.1153    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    2.0897    3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    3.1837    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.1093   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.8482   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -5.0525   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -5.0986   -3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -4.4563   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.5746   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -3.2926   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.6483    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -0.9796   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.6351    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187    2.1690    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.7809    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    3.0363    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    1.2379   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.8338   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -0.4284   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.6648    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.9948    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.4486   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    1.8636   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.4073    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.0971    3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    1.7122    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.4122    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.8860    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    4.0275    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    3.6359    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.0086   -1.4230 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 29  3  1  0
 22  5  2  0
 20  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
M  END


  Mrv1652309272007462D          

 30 32  0  0  0  0            999 V2000
 2502.0725 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2501.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2502.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0725 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4985 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6423 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2144 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0742 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6461 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2497.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2498.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3536 2498.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2500.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2499.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2499.5884    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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 17  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
  1 21  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  6  2  0  0  0  0
 17 30  2  0  0  0  0
 29 18  2  0  0  0  0
 24 27  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304624

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(CC=C(C)C)=C1O

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

> <INCHI_KEY>
ZNWIPEDYTLRLNK-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.64184352833003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.998406988333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.86571612349259

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.205880063595601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.742553934088931

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.70779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304624
     RDKit          3D
1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.1480   -4.5263   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.2507   -2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -2.3333   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -2.6108   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -1.7025   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -2.0066   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -3.1255   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.0957   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.3423   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -2.5049   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.3626    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -0.6844    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    0.3616    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.9832    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    2.0435    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.6412   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.8318    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.8102    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.0464    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.1109   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.3670   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.4844   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.1979   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.1243   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    1.1730    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    2.1153    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    2.0897    3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    3.1837    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.1093   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.8482   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -5.0525   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -5.0986   -3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -4.4563   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.5746   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -3.2926   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.6483    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -0.9796   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.6351    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187    2.1690    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.7809    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    3.0363    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    1.2379   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.8338   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -0.4284   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.6648    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.9948    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.4486   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    1.8636   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.4073    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.0971    3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    1.7122    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.4122    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.8860    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    4.0275    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    3.6359    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.0086   -1.4230 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 29  3  1  0
 22  5  2  0
 20  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
M  END

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    4670.5354668.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4671.8684668.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4671.8684670.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4670.5354671.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4673.1974671.284   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.8664662.049   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4665.2004662.049   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4662.5384663.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4661.2054664.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4659.8724663.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4658.5394664.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4659.8724662.049   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4662.5384666.666   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4673.2054666.666   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4673.2054663.588   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4674.7934664.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4665.2024666.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4665.2024663.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4663.8694664.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4663.8694665.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4670.5364666.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4671.8694665.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4671.8694664.359   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4670.5364663.589   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    4667.8684666.668   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    4669.2024665.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4669.2024664.358   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4667.8684663.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4666.5344664.358   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4666.5344665.898   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   28                                                            
CONECT    7   18                                                            
CONECT    8    9   19                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   20                                                            
CONECT   14   22                                                            
CONECT   15   16   23                                                       
CONECT   16   15                                                            
CONECT   17   20   30                                                       
CONECT   18   19    7   29                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19   17   13                                                  
CONECT   21   22    1   26                                                  
CONECT   22   21   23   14                                                  
CONECT   23   22   24   15                                                  
CONECT   24   23   27                                                       
CONECT   25   26   30                                                       
CONECT   26   27   25   21                                                  
CONECT   27   26   28   24                                                  
CONECT   28   27   29    6                                                  
CONECT   29   28   30   18                                                  
CONECT   30   29   25   17                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0304624
HETATM    1  C1  UNL     1      -4.148  -4.526  -2.870  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.617  -3.251  -2.444  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.758  -2.333  -1.879  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.421  -2.611  -1.704  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.549  -1.703  -1.142  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.200  -2.007  -0.977  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.214  -3.126  -1.348  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.664  -1.096  -0.416  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.004  -1.342  -0.231  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.608  -2.505  -0.580  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.837  -0.363   0.349  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.285  -0.684   0.532  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.049   0.362   1.216  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.055   0.983   0.616  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.830   2.044   1.310  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.446   0.641  -0.791  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.282   0.832   0.721  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.079   1.810   1.287  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.928   1.046   0.520  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.091   0.111  -0.043  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.205   0.367  -0.216  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.042  -0.484  -0.747  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.401  -0.198  -0.922  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.933   1.124  -0.502  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.118   1.173   0.975  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.547   2.115   1.701  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.786   2.090   3.187  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.709   3.184   1.117  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.267  -1.109  -1.484  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.632  -0.848  -1.670  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.728  -5.052  -1.970  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.050  -5.099  -3.199  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.388  -4.456  -3.664  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.004  -3.575  -2.010  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.249  -3.293  -0.981  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.278  -1.648   1.129  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.759  -0.980  -0.431  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.806   0.635   2.230  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.819   2.169   0.814  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.021   1.781   2.376  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.296   3.036   1.227  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.316   1.238  -1.114  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.553   0.834  -1.414  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.768  -0.428  -0.814  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.630   2.665   1.584  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.526   1.995   0.824  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.800   1.449  -1.073  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.111   1.864  -0.768  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.741   0.407   1.465  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.696   3.097   3.594  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.829   1.712   3.395  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.077   1.412   3.696  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.671   2.886   0.895  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.666   4.028   1.864  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.191   3.636   0.202  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.106  -0.009  -1.423  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   34
CONECT    5    6   22   22
CONECT    6    7    7    8
CONECT    8    9    9   20
CONECT    9   10   11
CONECT   10   35
CONECT   11   12   17   17
CONECT   12   13   36   37
CONECT   13   14   14   38
CONECT   14   15   16
CONECT   15   39   40   41
CONECT   16   42   43   44
CONECT   17   18   19
CONECT   18   45
CONECT   19   20   20   46
CONECT   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   29   29
CONECT   24   25   47   48
CONECT   25   26   26   49
CONECT   26   27   28
CONECT   27   50   51   52
CONECT   28   53   54   55
CONECT   29   30
CONECT   30   56
END

HMDB0304624
     RDKit          3D
1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.1480   -4.5263   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.2507   -2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -2.3333   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -2.6108   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -1.7025   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -2.0066   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -3.1255   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.0957   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.3423   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -2.5049   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.3626    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -0.6844    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    0.3616    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.9832    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    2.0435    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.6412   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.8318    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.8102    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.0464    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.1109   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.3670   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.4844   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.1979   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.1243   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    1.1730    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    2.1153    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    2.0897    3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    3.1837    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.1093   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.8482   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -5.0525   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -5.0986   -3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -4.4563   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.5746   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -3.2926   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.6483    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -0.9796   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.6351    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187    2.1690    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.7809    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    3.0363    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    1.2379   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.8338   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -0.4284   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.6648    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.9948    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.4486   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    1.8636   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.4073    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.0971    3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    1.7122    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.4122    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.8860    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    4.0275    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    3.6359    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.0086   -1.4230 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 29  3  1  0
 22  5  2  0
 20  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one	PhytoBank

Chemical Formula

C₂₄H₂₆O₆

Average Molecular Weight

410.466

Monoisotopic Molecular Weight

410.172938557

IUPAC Name

1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(CC=C(C)C)=C1O

InChI Identifier

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

InChI Key

ZNWIPEDYTLRLNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

4-prenylated xanthones

Alternative Parents

Substituents

4-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304624)

Food

Fruit

Tropical fruit

Mundu (FooDB: FOOD00897)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.41	ALOGPS
logP	6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.71 m³·mol⁻¹	ChemAxon
Polarizability	44.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	201.053	32859911
AllCCS	[M+H-H2O]+	198.358	32859911
AllCCS	[M+Na]+	204.253	32859911
AllCCS	[M+NH4]+	203.54	32859911
AllCCS	[M-H]-	196.547	32859911
AllCCS	[M+Na-2H]-	196.467	32859911
AllCCS	[M+HCOO]-	196.551	32859911
DeepCCS	[M+H]+	198.266	30932474
DeepCCS	[M-H]-	195.908	30932474
DeepCCS	[M-2H]-	229.498	30932474
DeepCCS	[M+Na]+	204.717	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.6479 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3568.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	438.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	807.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	913.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1672.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	781.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1728.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	273.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 10V, Positive-QTOF	splash10-03di-1006900000-7fcb01299714869818e3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 20V, Positive-QTOF	splash10-0a4i-6019100000-84be9ea69ed18846d418	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 40V, Positive-QTOF	splash10-0aor-9024000000-96ffe9080e406ceda63d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 10V, Negative-QTOF	splash10-0a4i-0001900000-d7021388cf1ffd68a93e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 20V, Negative-QTOF	splash10-0a4l-0009600000-b9fa5f6a872bb89e5ac4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 40V, Negative-QTOF	splash10-004i-0549000000-01b5f34289beb353daec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 10V, Negative-QTOF	splash10-0a4i-0000900000-d2c445cbedf3cebfa6b3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 20V, Negative-QTOF	splash10-0a4i-0006900000-d3d115487161b2df8791	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 40V, Negative-QTOF	splash10-0ar3-0039100000-23d258e755f554569f00	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 10V, Positive-QTOF	splash10-0bt9-0039700000-91b4b4e5f2a57f1f51e6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 20V, Positive-QTOF	splash10-0002-0092000000-b9d6ab7af331b8a5f61f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone 40V, Positive-QTOF	splash10-01ot-1079000000-8a975380e3eceae319e0	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093575

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54557004

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

Not Available

Showing metabocard for 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone (HMDB0304624)

MOL for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

3D MOL for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

3D SDF for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

3D-SDF for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

PDB for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

3D PDB for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

SMILES for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

INCHI for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

Structure for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

3D Structure for HMDB0304624 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra