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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:58:31 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034182

Secondary Accession Numbers

HMDB34182

Metabolite Identification

Common Name

1,5,8-Trihydroxy-3-methyl-2-prenylxanthone

Description

1,5,8-Trihydroxy-3-methyl-2-prenylxanthone belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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. 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone has been detected, but not quantified in, fruits. This could make 1,5,8-trihydroxy-3-methyl-2-prenylxanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone.

Structure

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


  Mrv1652309272007262D          

 25 27  0  0  0  0            999 V2000
 9999.3414 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9103 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910310002.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7693 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1987 9999.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.914510000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6282 9999.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.343910000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6282 9999.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.198710001.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.914510001.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.335510001.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.621110001.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.621110000.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3355 9999.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910110001.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.195510001.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.195510000.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9100 9999.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.484210001.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.484210000.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.773210001.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.058710001.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.058710000.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7731 9999.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
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 24 25  1  0  0  0  0
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 25 21  2  0  0  0  0
 15 24  1  0  0  0  0
 12 23  1  0  0  0  0
 25  4  1  0  0  0  0
 21  5  1  0  0  0  0
 20 10  1  0  0  0  0
 16  3  1  0  0  0  0
 19  2  1  0  0  0  0
  1 15  2  0  0  0  0
M  END

HMDB0034182
     RDKit          3D
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2246   -2.2168   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.9765   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.4210   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.0604   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.5260   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.1382   -0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.6415   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -1.3092   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.5099   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -0.7911   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.3975    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.0521    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.2433    1.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.5415    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.1911    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.2669    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0095    1.3291    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    2.5118    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4466    1.4567   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.7318    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319    0.2233    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.3197   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -0.4907    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.9996   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6209   -2.0354   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6006   -2.9890   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -1.3576   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.7919    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.6922    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    3.1133    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    2.5018    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.4110   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.6365    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245    0.2321   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.3453   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -0.4661   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.2541    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.2501    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.9961    2.6184 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
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 21 22  1  0
 22 23  2  3
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 20  3  1  0
 17  5  2  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
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 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END


  Mrv1652309272007262D          

 25 27  0  0  0  0            999 V2000
 9999.3414 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9103 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910310002.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7693 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1987 9999.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.914510000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6282 9999.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.343910000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6282 9999.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.198710001.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.914510001.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.335510001.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.621110001.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.621110000.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3355 9999.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910110001.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.195510001.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.195510000.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9100 9999.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.484210001.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.484210000.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.773210001.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.058710001.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.058710000.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7731 9999.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 25 21  2  0  0  0  0
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 12 23  1  0  0  0  0
 25  4  1  0  0  0  0
 21  5  1  0  0  0  0
 20 10  1  0  0  0  0
 16  3  1  0  0  0  0
 19  2  1  0  0  0  0
  1 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034182

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3

> <INCHI_KEY>
AAANZTDKTFGJLZ-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.693780806506055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.919839989000001

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.5330619156437

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.890221414276168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7798537815648587

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
93.46499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034182
     RDKit          3D
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2246   -2.2168   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.9765   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.4210   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.0604   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.5260   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.1382   -0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.6415   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -1.3092   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.5099   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -0.7911   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.3975    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.0521    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.2433    1.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.5415    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.1911    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.2669    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.6734   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.3291    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    2.5118    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.7790   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    1.4567   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.7318    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319    0.2233    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.3197   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -0.4907    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.9996   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -2.5274   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -2.0354   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.9927   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -2.9890   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -1.3576   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.7919    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.6922    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    3.1133    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    2.5018    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.4110   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.6365    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245    0.2321   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.3453   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -0.4661   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.2541    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.2501    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.9961    2.6184 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 17  5  2  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 19 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  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  O   UNK     0    8665.4378664.977   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8662.7668664.977   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8662.7668671.137   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8668.1038664.977   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8670.7718666.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8672.1078667.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.4398666.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8674.7758667.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8673.4398664.977   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8670.7718669.597   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8672.1078668.825   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8665.4268669.597   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8664.0938668.827   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.0938667.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.4268666.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.7668669.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.4328668.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8661.4328667.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.7658666.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.4378668.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.4378667.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.1108669.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.7768668.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.7768667.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.1108666.516   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   19                                                            
CONECT    3   16                                                            
CONECT    4   25                                                            
CONECT    5    6   21                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   20                                                       
CONECT   11   10                                                            
CONECT   12   13   23                                                       
CONECT   13   14   12   16                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   24    1                                                  
CONECT   16   17   13    3                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14    2                                                  
CONECT   20   21   22   10                                                  
CONECT   21   20   25    5                                                  
CONECT   22   23   20                                                       
CONECT   23   22   24   12                                                  
CONECT   24   23   25   15                                                  
CONECT   25   24   21    4                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0034182
HETATM    1  C1  UNL     1      -2.225  -2.217  -2.212  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.258  -0.977  -1.498  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.091  -0.421  -1.013  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.114  -1.060  -1.215  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.294  -0.526  -0.741  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.440  -1.138  -0.935  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.589  -0.641  -0.486  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.783  -1.309  -0.706  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.732  -2.510  -1.409  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.979  -0.791  -0.238  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.033   0.397   0.458  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.829   1.052   0.668  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.797   2.243   1.354  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.632   0.541   0.205  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.422   1.191   0.412  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.387   2.267   1.030  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.230   0.673  -0.055  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.010   1.329   0.155  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.021   2.512   0.836  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.147   0.779  -0.325  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.447   1.457  -0.108  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.133   0.732   0.992  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.332   0.223   0.852  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.111   0.320  -0.396  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.951  -0.491   2.001  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.735  -3.000  -1.578  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.249  -2.527  -2.483  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.621  -2.035  -3.124  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.099  -1.993  -1.757  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.601  -2.989  -1.565  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.896  -1.358  -0.438  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.975   0.792   0.818  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.628   2.692   1.731  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.743   3.113   1.087  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.375   2.502   0.176  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.046   1.411  -1.055  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.596   0.637   1.936  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.224   0.232  -0.185  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.051   1.345  -0.871  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.897  -0.466  -1.124  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.406   0.254   2.699  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.656  -1.250   1.654  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.154  -0.996   2.618  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   29
CONECT    5    6   17   17
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   14   14
CONECT   13   33
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   34
CONECT   20   21
CONECT   21   22   35   36
CONECT   22   23   23   37
CONECT   23   24   25
CONECT   24   38   39   40
CONECT   25   41   42   43
END

HMDB0034182
     RDKit          3D
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2246   -2.2168   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.9765   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.4210   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.0604   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.5260   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.1382   -0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.6415   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -1.3092   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.5099   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -0.7911   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.3975    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.0521    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.2433    1.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.5415    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.1911    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.2669    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.6734   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.3291    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    2.5118    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.7790   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    1.4567   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.7318    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319    0.2233    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.3197   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -0.4907    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.9996   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -2.5274   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -2.0354   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.9927   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -2.9890   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -1.3576   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.7919    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.6922    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    3.1133    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    2.5018    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.4110   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.6365    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245    0.2321   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.3453   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -0.4661   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.2541    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.2501    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.9961    2.6184 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 17  5  2  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 19 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5,8-Trihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one	PhytoBank
1,5,8-Trihydroxy-3-methoxy-2-(3-methyl-2-butenyl) xanthone	PhytoBank

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.3426

Monoisotopic Molecular Weight

342.110338308

IUPAC Name

1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

110187-11-6

SMILES

COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2

InChI Identifier

InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3

InChI Key

AAANZTDKTFGJLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034182)

Cellular substructure

Membrane (HMDB: HMDB0034182)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034182)

Source

Exogenous

Food

Food (HMDB: HMDB0034182)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034182)

Not Available

Nutrient (HMDB: HMDB0034182)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 195 °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	0.042 g/L	ALOGPS
logP	3.38	ALOGPS
logP	4.92	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.46 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.584	31661259
DarkChem	[M-H]-	183.917	31661259
DeepCCS	[M+H]+	179.725	30932474
DeepCCS	[M-H]-	177.367	30932474
DeepCCS	[M-2H]-	211.158	30932474
DeepCCS	[M+Na]+	186.386	30932474
AllCCS	[M+H]+	179.9	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2	4750.8	Standard polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2	3092.3	Standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2	3117.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2	3110.6	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,1TMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1O2	3179.2	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,1TMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1O2	3161.2	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1O2	3053.7	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,2TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1O2	3050.3	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,2TMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O2	3152.5	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,3TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O2	3077.8	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,1TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2	3332.5	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O2	3360.3	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,1TBDMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O2	3368.6	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O2	3509.0	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,2TBDMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O2	3536.9	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,2TBDMS,isomer #3	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O2	3596.8	Semi standard non polar	33892256
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone,3TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O2	3730.3	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 - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1059000000-7ed81e522bc787c6a352	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-2610590000-ec556141b5e644d068ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 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 - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 10V, Positive-QTOF	splash10-0006-0019000000-1fa074d70d9270f31d4f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 20V, Positive-QTOF	splash10-00ku-4089000000-e5719a53d70025d03770	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 40V, Positive-QTOF	splash10-014i-6590000000-9c152b5de2e904dbabeb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 10V, Negative-QTOF	splash10-0006-0009000000-e0eebe168fb718d7da92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 20V, Negative-QTOF	splash10-0006-0129000000-8f0d2836faae10b3c637	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 40V, Negative-QTOF	splash10-0a4r-2941000000-1f2ecfea54c02293870e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 10V, Positive-QTOF	splash10-000f-0069000000-b85e8cedc5d132c0f53f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 20V, Positive-QTOF	splash10-000i-0090000000-230b9bc49ee1f7404097	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 40V, Positive-QTOF	splash10-0abi-0291000000-38c059a1755b036645e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 10V, Negative-QTOF	splash10-0006-0009000000-edf2ae836bcd1598e9ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 20V, Negative-QTOF	splash10-0006-0019000000-376674194e2fe71f7556	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone 40V, Negative-QTOF	splash10-0a4i-0494000000-c4e63abb085aa82879b3	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012475

KNApSAcK ID

C00057767

Chemspider ID

28295232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14162674

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 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone (HMDB0034182)

MOL for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

3D MOL for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

3D SDF for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

3D-SDF for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

PDB for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

3D PDB for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

SMILES for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

INCHI for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

Structure for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

3D Structure for HMDB0034182 (1,5,8-Trihydroxy-3-methyl-2-prenylxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra