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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:19:35 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040749

Secondary Accession Numbers

HMDB40749

Metabolite Identification

Common Name

4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene

Description

4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene.

Structure

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


  Mrv0541 05061312052D          

 30 30  0  0  0  0            999 V2000
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -2.1434    2.0625    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 26  1  0  0  0  0
M  END

HMDB0040749
     RDKit          3D
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene
 70 70  0  0  0  0  0  0  0  0999 V2000
   -7.4525    2.8621   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    1.7389   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332    0.4832   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682    0.3229    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   -0.9446    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8559   -2.0281    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -3.2868    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.8412    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -2.9496   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280   -0.5903   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.4766   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.8578   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.5380   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    2.9050   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.0671   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.0135   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    0.5419    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.5547   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.2701   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.0653    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.0960    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.5864    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.7917    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.5371    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202   -1.2587    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.3340    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    0.0057    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    0.2620   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    1.6098   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -0.8285   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    2.6608   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    2.9984    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161    3.7828   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8766    1.2039    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210   -1.0400    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1378   -3.4283    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -2.8426   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -1.1227   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -0.9611   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    1.3003   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.8891   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    3.2581   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    3.5803   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.1774    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.8869    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.4638   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.0769   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.0934    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.5647   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -2.1809   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.5289   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -2.1067    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.4924    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.9024   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.1972   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.5772    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    0.4832   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.0814    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    1.1838    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.5342    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -2.2341    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -2.0928    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -1.6345    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166    0.7926    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    2.1202    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.6138   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397    2.2468   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.2939   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -1.6015   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -0.4003   -2.1153 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 10  3  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END


  Mrv0541 05061312052D          

 30 30  0  0  0  0            999 V2000
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -2.1434    2.0625    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040749

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-26(30-6)19-18-25(28)27(24)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16-

> <INCHI_KEY>
JGFQHGDOQGIOND-DCVNSYBLSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.6047

> <EXACT_MASS>
412.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.62877653772871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
7.916153731333334

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.873418128400058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.270962254044939

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831564764570287

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
132.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040749
     RDKit          3D
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene
 70 70  0  0  0  0  0  0  0  0999 V2000
   -7.4525    2.8621   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    1.7389   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332    0.4832   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682    0.3229    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   -0.9446    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8559   -2.0281    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -3.2868    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.8412    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -2.9496   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280   -0.5903   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.4766   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.8578   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.5380   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    2.9050   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.0671   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.0135   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    0.5419    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.5547   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.2701   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.0653    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.0960    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.5864    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.7917    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.5371    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202   -1.2587    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.3340    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    0.0057    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    0.2620   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    1.6098   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -0.8285   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    2.6608   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    2.9984    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161    3.7828   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8766    1.2039    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210   -1.0400    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1378   -3.4283    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -2.8426   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -1.1227   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -0.9611   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    1.3003   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.8891   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    3.2581   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    3.5803   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.1774    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.8869    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.4638   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.0769   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.0934    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.5647   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -2.1809   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.5289   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -2.1067    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.4924    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.9024   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.1972   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.5772    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    0.4832   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.0814    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    1.1838    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.5342    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -2.2341    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -2.0928    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -1.6345    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166    0.7926    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    2.1202    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.6138   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397    2.2468   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.2939   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -1.6015   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -0.4003   -2.1153 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 10  3  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  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  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   30                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   21                                                       
CONECT   13    8   22                                                       
CONECT   14    9   22                                                       
CONECT   15    9   23                                                       
CONECT   16   17   23                                                       
CONECT   17   16   24                                                       
CONECT   18   19   25                                                       
CONECT   19   18   26                                                       
CONECT   20    1    2   10                                                  
CONECT   21    3   11   12                                                  
CONECT   22    4   13   14                                                  
CONECT   23    5   15   16                                                  
CONECT   24   17   26   27                                                  
CONECT   25   18   27   28                                                  
CONECT   26   19   24   30                                                  
CONECT   27   24   25   29                                                  
CONECT   28   25                                                            
CONECT   29   27                                                            
CONECT   30    6   26                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0040749
HETATM    1  C1  UNL     1      -7.453   2.862  -0.215  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.608   1.739  -0.483  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.033   0.483  -0.084  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.268   0.323   0.571  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.660  -0.945   0.955  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.856  -2.028   0.701  1.00  0.00           C  
HETATM    7  O2  UNL     1      -8.272  -3.287   1.096  1.00  0.00           O  
HETATM    8  C6  UNL     1      -6.640  -1.841   0.051  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.848  -2.950  -0.193  1.00  0.00           O  
HETATM   10  C7  UNL     1      -6.228  -0.590  -0.341  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.929  -0.477  -1.028  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.591   0.858  -1.521  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.536   1.538  -1.095  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.341   2.905  -1.717  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.576   1.067  -0.087  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.198   1.014  -0.751  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.158   0.542   0.191  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.537  -0.555  -0.077  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.224  -1.270  -1.345  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.604  -1.065   0.860  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.939  -1.096   0.123  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.990  -1.586   1.005  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.044  -0.792   1.293  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.051   0.537   0.682  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.120  -1.259   2.195  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.481  -1.334   1.606  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.922   0.006   1.162  1.00  0.00           C  
HETATM   28  C25 UNL     1       8.208   0.262  -0.102  1.00  0.00           C  
HETATM   29  C26 UNL     1       8.645   1.610  -0.507  1.00  0.00           C  
HETATM   30  C27 UNL     1       8.077  -0.829  -1.099  1.00  0.00           C  
HETATM   31  H1  UNL     1      -8.447   2.661  -0.709  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.581   2.998   0.861  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.016   3.783  -0.657  1.00  0.00           H  
HETATM   34  H4  UNL     1      -8.877   1.204   0.754  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.621  -1.040   1.461  1.00  0.00           H  
HETATM   36  H6  UNL     1      -9.138  -3.428   1.560  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.957  -2.843  -0.664  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.054  -1.123  -1.966  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.186  -0.961  -0.377  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.237   1.300  -2.277  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.455   2.889  -2.354  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.242   3.258  -2.222  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.155   3.580  -0.836  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.831   0.177   0.468  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.474   1.887   0.672  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.216   0.464  -1.690  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.947   2.077  -1.009  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.028   1.093   1.089  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.473  -0.565  -2.185  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.836  -2.181  -1.478  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.857  -1.529  -1.402  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.304  -2.107   1.097  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.639  -0.492   1.782  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.784  -1.902  -0.662  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.152  -0.197  -0.449  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.949  -2.577   1.438  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.354   0.483  -0.390  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.083   1.081   0.799  1.00  0.00           H  
HETATM   59  H29 UNL     1       5.791   1.184   1.194  1.00  0.00           H  
HETATM   60  H30 UNL     1       6.112  -0.534   3.063  1.00  0.00           H  
HETATM   61  H31 UNL     1       5.878  -2.234   2.669  1.00  0.00           H  
HETATM   62  H32 UNL     1       7.573  -2.093   0.797  1.00  0.00           H  
HETATM   63  H33 UNL     1       8.195  -1.634   2.427  1.00  0.00           H  
HETATM   64  H34 UNL     1       8.017   0.793   1.898  1.00  0.00           H  
HETATM   65  H35 UNL     1       9.077   2.120   0.402  1.00  0.00           H  
HETATM   66  H36 UNL     1       9.458   1.614  -1.265  1.00  0.00           H  
HETATM   67  H37 UNL     1       7.840   2.247  -0.906  1.00  0.00           H  
HETATM   68  H38 UNL     1       7.058  -1.294  -0.990  1.00  0.00           H  
HETATM   69  H39 UNL     1       8.844  -1.602  -0.891  1.00  0.00           H  
HETATM   70  H40 UNL     1       8.201  -0.400  -2.115  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7    8
CONECT    7   36
CONECT    8    9   10   10
CONECT    9   37
CONECT   10   11
CONECT   11   12   38   39
CONECT   12   13   13   40
CONECT   13   14   15
CONECT   14   41   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   18   48
CONECT   18   19   20
CONECT   19   49   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   23   56
CONECT   23   24   25
CONECT   24   57   58   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28   28   64
CONECT   28   29   30
CONECT   29   65   66   67
CONECT   30   68   69   70
END

HMDB0040749
     RDKit          3D
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene
 70 70  0  0  0  0  0  0  0  0999 V2000
   -7.4525    2.8621   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    1.7389   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332    0.4832   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682    0.3229    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   -0.9446    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8559   -2.0281    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -3.2868    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.8412    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -2.9496   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280   -0.5903   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.4766   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.8578   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.5380   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    2.9050   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.0671   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.0135   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    0.5419    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.5547   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.2701   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.0653    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.0960    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.5864    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.7917    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.5371    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202   -1.2587    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.3340    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    0.0057    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    0.2620   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    1.6098   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -0.8285   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    2.6608   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    2.9984    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161    3.7828   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8766    1.2039    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210   -1.0400    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1378   -3.4283    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -2.8426   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -1.1227   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -0.9611   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    1.3003   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.8891   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    3.2581   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    3.5803   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.1774    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.8869    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.4638   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.0769   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.0934    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.5647   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -2.1809   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.5289   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -2.1067    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.4924    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.9024   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.1972   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.5772    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    0.4832   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.0814    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    1.1838    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.5342    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -2.2341    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -2.0928    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -1.6345    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166    0.7926    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    2.1202    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.6138   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397    2.2468   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.2939   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -1.6015   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -0.4003   -2.1153 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 10  3  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₃

Average Molecular Weight

412.6047

Monoisotopic Molecular Weight

412.297745146

IUPAC Name

4-methoxy-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,2-diol

Traditional Name

4-methoxy-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,2-diol

CAS Registry Number

126398-83-2

SMILES

COC1=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C(O)C=C1

InChI Identifier

InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-26(30-6)19-18-25(28)27(24)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16-

InChI Key

JGFQHGDOQGIOND-DCVNSYBLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Methoxyphenol
4-alkoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040749)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040749)

Source

Endogenous

Endogenous (HMDB: HMDB0040749)

Plant

Plant (HMDB: HMDB0040749)

Animal

Animal (HMDB: HMDB0040749)

Exogenous

Food

Food (HMDB: HMDB0040749)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040749)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040749)

Cellular process

Cell signaling (HMDB: HMDB0040749)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040749)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040749)

Nutrient

Nutrient (HMDB: HMDB0040749)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040749)

Emulsifier (HMDB: HMDB0040749)

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	0.0015 g/L	ALOGPS
logP	7.47	ALOGPS
logP	7.92	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	132.13 m³·mol⁻¹	ChemAxon
Polarizability	50.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	211.222	30932474
DeepCCS	[M-H]-	208.864	30932474
DeepCCS	[M-2H]-	242.068	30932474
DeepCCS	[M+Na]+	217.315	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.0	32859911
AllCCS	[M+NH4]+	213.6	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene	COC1=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C(O)C=C1	4392.9	Standard polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene	COC1=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C(O)C=C1	3098.2	Standard non polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene	COC1=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C(O)C=C1	3208.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene,1TMS,isomer #1	COC1=CC=C(O)C(O[Si](C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3122.8	Semi standard non polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene,1TMS,isomer #2	COC1=CC=C(O[Si](C)(C)C)C(O)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3122.4	Semi standard non polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene,2TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3113.6	Semi standard non polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene,1TBDMS,isomer #1	COC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3336.5	Semi standard non polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene,1TBDMS,isomer #2	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3346.7	Semi standard non polar	33892256
4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene,2TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3534.2	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 - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6v-3698000000-c75cad0739576af2585b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene GC-MS (2 TMS) - 70eV, Positive	splash10-0006-3213890000-8b33e9d81cdc13ea3abc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 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 - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 10V, Positive-QTOF	splash10-03di-0454900000-c088dc7c2961776d16be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 20V, Positive-QTOF	splash10-0kfx-3983000000-4e785288555be125720c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 40V, Positive-QTOF	splash10-0ldi-9284000000-ec48cb74a598cb686104	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 10V, Negative-QTOF	splash10-03di-0000900000-f05842f9103ef0fd6761	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 20V, Negative-QTOF	splash10-03di-0109800000-bdf0d1a593455f1f637c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 40V, Negative-QTOF	splash10-0a5a-6119000000-2ca488a88561c581e0a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 10V, Negative-QTOF	splash10-03di-0000900000-ed8c180c4767ab501221	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 20V, Negative-QTOF	splash10-01w0-0912300000-5848689735df214c6ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 40V, Negative-QTOF	splash10-00fu-1922000000-20d3af009ef48d302098	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 10V, Positive-QTOF	splash10-03di-3295200000-16350ba57b4bd98d1594	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 20V, Positive-QTOF	splash10-0udi-6791000000-fc615358084e8721e63a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene 40V, Positive-QTOF	splash10-0f7o-6900000000-49c684a8c36e3629c661	2021-09-25	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

FDB020559

KNApSAcK ID

Not Available

Chemspider ID

30777505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752922

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene (HMDB0040749)

MOL for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

3D MOL for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

3D SDF for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

3D-SDF for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

PDB for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

3D PDB for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

SMILES for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

INCHI for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

Structure for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

3D Structure for HMDB0040749 (4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra