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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:27:40 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039918

Secondary Accession Numbers

HMDB39918

Metabolite Identification

Common Name

1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone

Description

1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 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-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone has been detected, but not quantified in, fruits. This could make 1-hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone.

Structure

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


  Mrv0541 05061311302D          

 33 35  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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M  END

HMDB0039918
     RDKit          3D
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-bu...
 63 65  0  0  0  0  0  0  0  0999 V2000
    5.0748   -2.9225   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -1.5467    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.1383    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1588   -2.4755   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.0682    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -3.0513   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -2.7073   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3721    1.5527    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    3.0031    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    3.6469   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    3.7153    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    3.1123    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.7537    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.1514    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.3660    0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.2836    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.6617    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.9706    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.1946    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    1.1419    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311302D          

 33 35  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039918

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+

> <INCHI_KEY>
SPRXFHBMQQEVDG-ZHACJKMWSA-N

> <FORMULA>
C26H30O7

> <MOLECULAR_WEIGHT>
454.5122

> <EXACT_MASS>
454.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33726200685419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
5.1013456999999995

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.008364905733963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.345086571851995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7951458620360654

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
128.62109999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039918
     RDKit          3D
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-bu...
 63 65  0  0  0  0  0  0  0  0999 V2000
    5.0748   -2.9225   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -1.5467    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.1383    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -2.0365    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.6217    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.4755   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.0682    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -3.0513   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -2.7073   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.6688   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -5.0218   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -1.3693    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -1.1312    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -1.2564    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -0.3553    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.0409    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    1.5527    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    3.0031    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    3.6469   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    3.7153    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    3.1123    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.7537    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.1514    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.3660    0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.2836    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.6617    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.9706    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.1946    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    1.1419    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    1.4582   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    1.3130   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    1.6717   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142    0.8515    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -3.1631    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -3.4938    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -3.2875   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -3.0874   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -4.0885   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -5.4285    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -5.6510   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -5.1322   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -2.2836    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.5418    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793   -1.0831    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.8223    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.9502   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    4.5842   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    2.9895   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    3.9882   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    4.7448    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    3.8325    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    3.2525    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696    2.9126    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    2.7204    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    2.0717    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    0.6964    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.8250   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    2.7195   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.5292   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    0.9544   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    1.0469   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    1.3915    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -0.2350    0.2268 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
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 28  3  1  0
 25  5  2  0
 22  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.876   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10   11   16                                                       
CONECT   11   10   26                                                       
CONECT   12   17   19                                                       
CONECT   13   18   20                                                       
CONECT   14    1    2    8                                                  
CONECT   15    9   17   23                                                  
CONECT   16   10   21   25                                                  
CONECT   17   12   15   30                                                  
CONECT   18   13   21   33                                                  
CONECT   19   12   22   33                                                  
CONECT   20   13   25   31                                                  
CONECT   21   16   18   24                                                  
CONECT   22   19   23   24                                                  
CONECT   23   15   22   27                                                  
CONECT   24   21   22   28                                                  
CONECT   25   16   20   32                                                  
CONECT   26    3    4   11   29                                             
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   26                                                            
CONECT   30    5   17                                                       
CONECT   31    6   20                                                       
CONECT   32    7   25                                                       
CONECT   33   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0039918
HETATM    1  C1  UNL     1       5.075  -2.922  -0.039  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.807  -1.547   0.151  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.487  -1.138   0.193  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.450  -2.036   0.054  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.120  -1.622   0.097  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.159  -2.476  -0.034  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.086  -2.068   0.009  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.070  -3.051  -0.143  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.394  -2.707  -0.110  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.380  -3.669  -0.259  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.009  -5.022  -0.447  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.731  -1.369   0.076  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.108  -1.131   0.100  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.690  -1.256   1.415  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.811  -0.355   0.230  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.181   1.041   0.352  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.372   1.553   0.101  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.685   3.003   0.253  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.760   3.647  -1.112  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.656   3.715   1.090  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.945   3.112   0.839  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.470  -0.754   0.190  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.458   0.151   0.329  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.608   1.366   0.496  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.873  -0.284   0.282  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.900   0.662   0.427  1.00  0.00           C  
HETATM   27  O7  UNL     1       1.574   1.971   0.607  1.00  0.00           O  
HETATM   28  C21 UNL     1       3.213   0.195   0.377  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.349   1.142   0.522  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.990   1.458  -0.761  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.274   1.313  -0.953  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.803   1.672  -2.320  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.214   0.852   0.075  1.00  0.00           C  
HETATM   34  H1  UNL     1       6.150  -3.163   0.061  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.547  -3.494   0.763  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.643  -3.287  -1.000  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.656  -3.087  -0.091  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.778  -4.088  -0.286  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.467  -5.429   0.436  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.903  -5.651  -0.608  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.299  -5.132  -1.312  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.468  -2.284   1.800  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.153  -0.542   2.063  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.779  -1.083   1.367  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.488   1.822   0.709  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.158   0.950  -0.251  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.371   4.584  -0.978  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.196   2.989  -1.882  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.758   3.988  -1.440  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.043   4.745   1.270  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.752   3.833   0.464  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.481   3.253   2.060  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.670   2.913   0.190  1.00  0.00           H  
HETATM   54  H21 UNL     1       2.200   2.720   0.715  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.037   2.072   1.028  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.114   0.696   1.237  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.332   1.825  -1.556  1.00  0.00           H  
HETATM   58  H25 UNL     1       7.122   2.719  -2.274  1.00  0.00           H  
HETATM   59  H26 UNL     1       6.029   1.529  -3.084  1.00  0.00           H  
HETATM   60  H27 UNL     1       7.624   0.954  -2.516  1.00  0.00           H  
HETATM   61  H28 UNL     1       8.288   1.047  -0.223  1.00  0.00           H  
HETATM   62  H29 UNL     1       6.986   1.392   1.024  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.162  -0.235   0.227  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   37
CONECT    5    6   25   25
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   38
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   39   40   41
CONECT   12   13   15
CONECT   13   14
CONECT   14   42   43   44
CONECT   15   16   22   22
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   20   21
CONECT   19   47   48   49
CONECT   20   50   51   52
CONECT   21   53
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   54
CONECT   28   29
CONECT   29   30   55   56
CONECT   30   31   31   57
CONECT   31   32   33
CONECT   32   58   59   60
CONECT   33   61   62   63
END

HMDB0039918
     RDKit          3D
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-bu...
 63 65  0  0  0  0  0  0  0  0999 V2000
    5.0748   -2.9225   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -1.5467    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.1383    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -2.0365    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.6217    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.4755   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.0682    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -3.0513   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -2.7073   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.6688   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -5.0218   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -1.3693    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -1.1312    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -1.2564    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -0.3553    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.0409    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    1.5527    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    3.0031    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    3.6469   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    3.7153    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    3.1123    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.7537    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.1514    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.3660    0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.2836    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.6617    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.9706    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.1946    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    1.1419    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    1.4582   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    1.3130   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    1.6717   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142    0.8515    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -3.1631    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -3.4938    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -3.2875   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -3.0874   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -4.0885   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -5.4285    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -5.6510   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -5.1322   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -2.2836    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.5418    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793   -1.0831    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.8223    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.9502   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    4.5842   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    2.9895   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    3.9882   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    4.7448    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    3.8325    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    3.2525    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696    2.9126    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    2.7204    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    2.0717    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    0.6964    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.8250   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    2.7195   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.5292   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    0.9544   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    1.0469   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    1.3915    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -0.2350    0.2268 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
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  9 10  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  8 38  1  0
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 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₇

Average Molecular Weight

454.5122

Monoisotopic Molecular Weight

454.199153314

IUPAC Name

1-hydroxy-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1-hydroxy-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(\C=C\C(C)(C)O)C(OC)=C(OC)C=C1O2

InChI Identifier

InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+

InChI Key

SPRXFHBMQQEVDG-ZHACJKMWSA-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
Styrene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Ether
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039918)
Cell membrane (HMDB: HMDB0039918)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039918)

Source

Exogenous

Exogenous (HMDB: HMDB0039918)

Food

Food (HMDB: HMDB0039918)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039918)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039918)

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
Water Solubility	0.0035 g/L	ALOGPS
logP	3.53	ALOGPS
logP	5.1	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.62 m³·mol⁻¹	ChemAxon
Polarizability	50.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.051	30932474
DeepCCS	[M-H]-	203.656	30932474
DeepCCS	[M-2H]-	236.539	30932474
DeepCCS	[M+Na]+	212.002	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.1	32859911
AllCCS	[M+NH4]+	211.7	32859911
AllCCS	[M+Na]+	212.3	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	215.7	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(\C=C\C(C)(C)O)C(OC)=C(OC)C=C1O2	5296.5	Standard polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(\C=C\C(C)(C)O)C(OC)=C(OC)C=C1O2	3558.5	Standard non polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(\C=C\C(C)(C)O)C(OC)=C(OC)C=C1O2	3675.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(/C=C/C(C)(C)O)C(OC)=C(OC)C=C1O2	3396.8	Semi standard non polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone,1TMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(/C=C/C(C)(C)O[Si](C)(C)C)C(OC)=C(OC)C=C1O2	3519.4	Semi standard non polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone,2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(/C=C/C(C)(C)O[Si](C)(C)C)C(OC)=C(OC)C=C1O2	3383.2	Semi standard non polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone,1TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(/C=C/C(C)(C)O)C(OC)=C(OC)C=C1O2	3629.6	Semi standard non polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone,1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C=C1O2	3755.2	Semi standard non polar	33892256
1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone,2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C=C1O2	3867.7	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-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3021900000-3b49ffc86af49b1359e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2000090000-23e7849bf43617b4fc28	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 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-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 10V, Negative-QTOF	splash10-0udi-0000900000-0446026a91801e9cff74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 20V, Negative-QTOF	splash10-0f79-0002900000-4c3b5618a06503c890db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 40V, Negative-QTOF	splash10-052r-1429500000-c7378a7d0db82244073a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 10V, Negative-QTOF	splash10-0f79-0000900000-63baf0b308f7adc89bb7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 20V, Negative-QTOF	splash10-0udi-0001900000-937b23d7ce70b1e70eff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 40V, Negative-QTOF	splash10-0fb9-0039300000-100822f84dd52daed2c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 10V, Positive-QTOF	splash10-000i-0003900000-5f7a05e4370b723022bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 20V, Positive-QTOF	splash10-00m1-2009600000-70306d5428c9c7ec2e64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 40V, Positive-QTOF	splash10-02h0-3109300000-bc3e1cbee29251bcb320	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 10V, Positive-QTOF	splash10-0019-0005900000-0c15be7394907608f5aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 20V, Positive-QTOF	splash10-001i-0009000000-f3e343d00cf7f0c8d909	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone 40V, Positive-QTOF	splash10-02vi-0009000000-392ac9d959834b5f57bc	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019580

KNApSAcK ID

C00036325

Chemspider ID

4477952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319715

PDB ID

Not Available

ChEBI ID

175622

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-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone (HMDB0039918)

MOL for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

3D MOL for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

3D SDF for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

3D-SDF for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

PDB for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

3D PDB for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

SMILES for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

INCHI for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

Structure for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

3D Structure for HMDB0039918 (1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra