Hmdb loader

Showing metabocard for 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate (HMDB0304135)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:28:19 UTC
Update Date2021-09-24 07:28:19 UTC
HMDB IDHMDB0304135
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate
Description3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate, also known as 3-heptaprenyl-4-hydroxy-5-methoxybenzoate, is a member of the class of compounds known as sesquaterpenoids. Sesquaterpenoids are terpenoids with at least 7 consecutive isoprene units. 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate can be found in a number of food items such as annual wild rice, breadfruit, bilberry, and mulberry, which makes 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)


  Mrv1533007131514092D          

 53 53  0  0  0  0            999 V2000
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
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 36  6  1  0  0  0  0
 36 23  1  0  0  0  0
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 43 40  1  0  0  0  0
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 50 22  1  0  0  0  0
 51 24  1  0  0  0  0
 52 26  1  0  0  0  0
 53 28  1  0  0  0  0
M  CHG  1  44  -1
M  END
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3D MOL for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)

HMDB0304135
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate
110110  0  0  0  0  0  0  0  0999 V2000
   13.5544   -0.9428    3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6136   -0.1079    2.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102   -0.4021    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7108   -1.4971    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2963   -1.7775   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -2.9450   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4500   -3.2204   -2.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7614   -3.7290   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.9664   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5512    0.6701   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    0.2933   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    0.2226   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.0736   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    0.8664   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0277    2.8411    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.4785    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    2.6390    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    2.8123    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3184   -0.2692   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9836    3.5000   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1696    2.4552   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    3.5550    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6897   -1.8468    3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6619   -0.9046   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4806   -2.1434   -4.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514   -3.2754   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8431   -3.8746   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3413   -3.5067   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  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
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 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 45110  1  0
M  CHG  1  47  -1
M  END
Download

3D SDF for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)


  Mrv1533007131514092D          

 53 53  0  0  0  0            999 V2000
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    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
    2.1434    1.2375    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
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    2.8579    2.4750    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
    1.4289    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
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    2.1434    2.0625    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
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
   15.7184    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
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 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 29 28  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 16  2  0  0  0  0
 33  3  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  2  0  0  0  0
 34  4  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
 35 22  2  0  0  0  0
 36  6  1  0  0  0  0
 36 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37  7  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  2  0  0  0  0
 38  8  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  2  0  0  0  0
 39 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 39  1  0  0  0  0
 42 41  2  0  0  0  0
 43 40  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  2  0  0  0  0
 46 43  1  0  0  0  0
 47  9  1  0  0  0  0
 47 41  1  0  0  0  0
 48 18  1  0  0  0  0
 49 20  1  0  0  0  0
 50 22  1  0  0  0  0
 51 24  1  0  0  0  0
 52 26  1  0  0  0  0
 53 28  1  0  0  0  0
M  CHG  1  44  -1
M  END
> <DATABASE_ID>
HMDB0304135

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+

> <INCHI_KEY>
KYBJQEICWVEWIL-TUUMQRACSA-M

> <FORMULA>
C43H63O4

> <MOLECULAR_WEIGHT>
643.974

> <EXACT_MASS>
643.473184089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93123647068141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-6-methoxybenzen-1-olate

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
12.856444786

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
219.367

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-6-methoxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)

HMDB0304135
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate
110110  0  0  0  0  0  0  0  0999 V2000
   13.5544   -0.9428    3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6136   -0.1079    2.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102   -0.4021    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7108   -1.4971    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2963   -1.7775   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -2.9450   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4500   -3.2204   -2.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7614   -3.7290   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.9664   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8808    0.1184   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811    1.0444   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5512    0.6701   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    0.2933   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    0.2226   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.0736   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    0.8664   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.6514   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.5659    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    2.8411    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.4785    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    2.6390    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    2.8123    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.7679    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    2.5153   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    3.0138    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    1.9398    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    0.6754    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.4796    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.4787   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.7116    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.7142    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -2.1407    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.9433    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -2.3436    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -1.3494    3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440   -0.0696    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -0.0908    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6991    0.6906    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428    1.6120    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7295    0.7520   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4078    0.4094   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759   -0.9721   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7004   -1.7974   -2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9589   -1.3404   -3.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -3.1908   -3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911    0.3978    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025    1.5053    1.5606 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.5282   -0.8121    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2964   -2.0159    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6648   -0.6908    4.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323   -2.1283    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478   -3.2787   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679   -1.1880   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176    2.0645   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689    1.0536   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415    0.7174    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -0.3106   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -0.3298   -2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    1.2633   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -0.1255    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -1.1075   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.6489   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    1.8890   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.2692   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    2.6170    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    3.5000   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    3.4328    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.5090    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    1.5181    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    2.4552   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    3.5550    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    2.9943    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    2.4026   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.5567   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    3.3234   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    3.2266    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.9983    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    1.8090   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    2.2926    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    0.6749    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -1.5323   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -0.0678   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.0598   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.5234    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.2202    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -3.5464    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -3.1296    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -1.8468    3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666   -2.3683    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -3.3657    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875   -1.5704   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858   -1.2083    3.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9529   -2.1326    3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3992    0.3034    3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1149    0.7735    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602   -0.7712    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    1.0451    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5564    2.2111   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    2.3589    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6320    0.1253   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1750    1.8114   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6070    1.1060   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3377    0.6021   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0749   -1.3216   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7388   -0.5320   -4.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6619   -0.9046   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4806   -2.1434   -4.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514   -3.2754   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8431   -3.8746   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3413   -3.5067   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  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  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 10 46  2  0
 46 47  1  0
 46  3  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  8 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 45110  1  0
M  CHG  1  47  -1
M  END
Download

PDB for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0      29.341   6.160   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.337   6.160   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.667   6.160   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   47                                                            
CONECT   10   16   17                                                       
CONECT   11   18   19                                                       
CONECT   12   20   21                                                       
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   10   32                                                       
CONECT   17   10   33                                                       
CONECT   18   11   33   48                                                  
CONECT   19   11   34                                                       
CONECT   20   12   34   49                                                  
CONECT   21   12   35                                                       
CONECT   22   13   35   50                                                  
CONECT   23   13   36                                                       
CONECT   24   14   36   51                                                  
CONECT   25   14   37                                                       
CONECT   26   15   37   52                                                  
CONECT   27   15   38                                                       
CONECT   28   29   38   53                                                  
CONECT   29   28   39                                                       
CONECT   30   39   40                                                       
CONECT   31   40   41                                                       
CONECT   32    1    2   16                                                  
CONECT   33    3   17   18                                                  
CONECT   34    4   19   20                                                  
CONECT   35    5   21   22                                                  
CONECT   36    6   23   24                                                  
CONECT   37    7   25   26                                                  
CONECT   38    8   27   28                                                  
CONECT   39   29   30   42                                                  
CONECT   40   30   31   43                                                  
CONECT   41   31   42   47                                                  
CONECT   42   39   41   44                                                  
CONECT   43   40   45   46                                                  
CONECT   44   42                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47    9   41                                                       
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END
Download

3D PDB for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)

COMPND    HMDB0304135
HETATM    1  C1  UNL     1      13.554  -0.943   3.419  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.614  -0.108   2.784  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.210  -0.402   1.495  1.00  0.00           C  
HETATM    4  C3  UNL     1      12.711  -1.497   0.823  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.296  -1.777  -0.470  1.00  0.00           C  
HETATM    6  C5  UNL     1      12.829  -2.945  -1.183  1.00  0.00           C  
HETATM    7  O2  UNL     1      12.450  -3.220  -2.337  1.00  0.00           O  
HETATM    8  O3  UNL     1      13.761  -3.729  -0.540  1.00  0.00           O  
HETATM    9  C6  UNL     1      11.383  -0.966  -1.093  1.00  0.00           C  
HETATM   10  C7  UNL     1      10.881   0.118  -0.439  1.00  0.00           C  
HETATM   11  C8  UNL     1       9.881   1.044  -1.041  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.551   0.670  -0.434  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.545   0.293  -1.193  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.672   0.223  -2.655  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.259  -0.074  -0.549  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.220   0.866  -1.066  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.858   0.651  -0.490  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.264   1.566   0.247  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.028   2.841   0.481  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.925   1.478   0.874  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.130   2.639   0.285  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.203   2.812   0.805  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.322   2.768   0.075  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.160   2.515  -1.375  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.642   3.014   0.712  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.646   1.940   0.629  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.221   0.675   1.233  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.311  -0.480   0.575  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.857  -0.479  -0.800  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.857  -1.712   1.226  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.999  -2.714   1.417  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.042  -2.141   2.291  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.325  -1.943   2.006  1.00  0.00           C  
HETATM   34  C31 UNL     1      -6.764  -2.344   0.662  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.198  -1.349   3.037  1.00  0.00           C  
HETATM   36  C33 UNL     1      -7.844  -0.070   2.753  1.00  0.00           C  
HETATM   37  C34 UNL     1      -8.802  -0.091   1.644  1.00  0.00           C  
HETATM   38  C35 UNL     1      -8.699   0.691   0.574  1.00  0.00           C  
HETATM   39  C36 UNL     1      -7.543   1.612   0.512  1.00  0.00           C  
HETATM   40  C37 UNL     1      -9.729   0.752  -0.460  1.00  0.00           C  
HETATM   41  C38 UNL     1      -9.408   0.409  -1.852  1.00  0.00           C  
HETATM   42  C39 UNL     1      -8.976  -0.972  -2.076  1.00  0.00           C  
HETATM   43  C40 UNL     1      -9.700  -1.797  -2.848  1.00  0.00           C  
HETATM   44  C41 UNL     1     -10.959  -1.340  -3.498  1.00  0.00           C  
HETATM   45  C42 UNL     1      -9.246  -3.191  -3.062  1.00  0.00           C  
HETATM   46  C43 UNL     1      11.291   0.398   0.843  1.00  0.00           C  
HETATM   47  O4  UNL     1      10.802   1.505   1.561  1.00  0.00           O1-
HETATM   48  H1  UNL     1      14.528  -0.812   2.881  1.00  0.00           H  
HETATM   49  H2  UNL     1      13.296  -2.016   3.349  1.00  0.00           H  
HETATM   50  H3  UNL     1      13.665  -0.691   4.503  1.00  0.00           H  
HETATM   51  H4  UNL     1      13.432  -2.128   1.325  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.548  -3.279  -0.051  1.00  0.00           H  
HETATM   53  H6  UNL     1      11.068  -1.188  -2.093  1.00  0.00           H  
HETATM   54  H7  UNL     1      10.118   2.065  -0.677  1.00  0.00           H  
HETATM   55  H8  UNL     1       9.869   1.054  -2.126  1.00  0.00           H  
HETATM   56  H9  UNL     1       8.442   0.717   0.644  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.784  -0.311  -3.086  1.00  0.00           H  
HETATM   58  H11 UNL     1       8.575  -0.330  -2.990  1.00  0.00           H  
HETATM   59  H12 UNL     1       7.730   1.263  -3.082  1.00  0.00           H  
HETATM   60  H13 UNL     1       6.326  -0.126   0.556  1.00  0.00           H  
HETATM   61  H14 UNL     1       5.936  -1.107  -0.857  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.131   0.649  -2.171  1.00  0.00           H  
HETATM   63  H16 UNL     1       5.574   1.889  -1.000  1.00  0.00           H  
HETATM   64  H17 UNL     1       3.318  -0.269  -0.667  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.064   2.617   0.824  1.00  0.00           H  
HETATM   66  H19 UNL     1       3.984   3.500  -0.406  1.00  0.00           H  
HETATM   67  H20 UNL     1       3.576   3.433   1.330  1.00  0.00           H  
HETATM   68  H21 UNL     1       1.427   0.509   0.603  1.00  0.00           H  
HETATM   69  H22 UNL     1       1.959   1.518   1.972  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.170   2.455  -0.826  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.752   3.555   0.429  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.333   2.994   1.874  1.00  0.00           H  
HETATM   73  H26 UNL     1      -2.182   2.403  -1.836  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.644   1.557  -1.589  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.607   3.323  -1.891  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.492   3.227   1.820  1.00  0.00           H  
HETATM   77  H30 UNL     1      -2.997   3.998   0.323  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.922   1.809  -0.461  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.619   2.293   1.086  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.823   0.675   2.240  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.111  -1.532  -1.120  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.208  -0.068  -1.569  1.00  0.00           H  
HETATM   83  H36 UNL     1      -4.849   0.060  -0.818  1.00  0.00           H  
HETATM   84  H37 UNL     1      -2.381  -1.523   2.190  1.00  0.00           H  
HETATM   85  H38 UNL     1      -2.109  -2.220   0.576  1.00  0.00           H  
HETATM   86  H39 UNL     1      -3.536  -3.546   1.995  1.00  0.00           H  
HETATM   87  H40 UNL     1      -4.337  -3.130   0.475  1.00  0.00           H  
HETATM   88  H41 UNL     1      -4.690  -1.847   3.298  1.00  0.00           H  
HETATM   89  H42 UNL     1      -7.867  -2.368   0.545  1.00  0.00           H  
HETATM   90  H43 UNL     1      -6.409  -3.366   0.360  1.00  0.00           H  
HETATM   91  H44 UNL     1      -6.388  -1.570  -0.037  1.00  0.00           H  
HETATM   92  H45 UNL     1      -6.586  -1.208   3.984  1.00  0.00           H  
HETATM   93  H46 UNL     1      -7.953  -2.133   3.381  1.00  0.00           H  
HETATM   94  H47 UNL     1      -8.399   0.303   3.683  1.00  0.00           H  
HETATM   95  H48 UNL     1      -7.115   0.773   2.581  1.00  0.00           H  
HETATM   96  H49 UNL     1      -9.660  -0.771   1.658  1.00  0.00           H  
HETATM   97  H50 UNL     1      -6.578   1.045   0.612  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.556   2.211  -0.441  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.541   2.359   1.332  1.00  0.00           H  
HETATM  100  H53 UNL     1     -10.632   0.125  -0.150  1.00  0.00           H  
HETATM  101  H54 UNL     1     -10.175   1.811  -0.445  1.00  0.00           H  
HETATM  102  H55 UNL     1      -8.607   1.106  -2.235  1.00  0.00           H  
HETATM  103  H56 UNL     1     -10.338   0.602  -2.471  1.00  0.00           H  
HETATM  104  H57 UNL     1      -8.075  -1.322  -1.627  1.00  0.00           H  
HETATM  105  H58 UNL     1     -10.739  -0.532  -4.245  1.00  0.00           H  
HETATM  106  H59 UNL     1     -11.662  -0.905  -2.771  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.481  -2.143  -4.023  1.00  0.00           H  
HETATM  108  H61 UNL     1      -8.151  -3.275  -2.828  1.00  0.00           H  
HETATM  109  H62 UNL     1      -9.843  -3.875  -2.423  1.00  0.00           H  
HETATM  110  H63 UNL     1      -9.341  -3.507  -4.120  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   52
CONECT    9   10   53
CONECT   10   11   46   46
CONECT   11   12   54   55
CONECT   12   13   13   56
CONECT   13   14   15
CONECT   14   57   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   18   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   28   80
CONECT   28   29   30
CONECT   29   81   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   33   88
CONECT   33   34   35
CONECT   34   89   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   38   96
CONECT   38   39   40
CONECT   39   97   98   99
CONECT   40   41  100  101
CONECT   41   42  102  103
CONECT   42   43   43  104
CONECT   43   44   45
CONECT   44  105  106  107
CONECT   45  108  109  110
CONECT   46   47
END
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SMILES for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C
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INCHI for HMDB0304135 (3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate)

InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Heptaprenyl-4-hydroxy-5-methoxybenzoateChEBI
3-Heptaprenyl-4-hydroxy-5-methoxybenzoic acidGenerator
3-Methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acidGenerator
Chemical FormulaC43H63O4
Average Molecular Weight643.974
Monoisotopic Molecular Weight643.473184089
IUPAC Name4-carboxy-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-6-methoxybenzen-1-olate
Traditional Name4-carboxy-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-6-methoxybenzenolate
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+
InChI KeyKYBJQEICWVEWIL-TUUMQRACSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquaterpenoids
Direct ParentSesquaterpenoids
Alternative Parents
Substituents
  • Sesquaterpenoid
  • M-methoxybenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Phenoxide
  • Monocyclic benzene moiety
  • Benzenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
  • 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate (CHEBI:84454 )
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.83ALOGPS
logP12.86ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.59 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity219.37 m³·mol⁻¹ChemAxon
Polarizability80.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+261.78932859911
AllCCS[M+H-H2O]+260.54232859911
AllCCS[M+Na]+263.26732859911
AllCCS[M+NH4]+262.93832859911
AllCCS[M-H]-241.03732859911
AllCCS[M+Na-2H]-245.29932859911
AllCCS[M+HCOO]-250.09532859911
DeepCCS[M+H]+264.21730932474
DeepCCS[M-H]-262.0330932474
DeepCCS[M-2H]-296.06130932474
DeepCCS[M+Na]+270.53230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate 10V, Negative-QTOFsplash10-004m-0000049000-14484aec57b7c2d347392019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate 20V, Negative-QTOFsplash10-0032-0000094000-95a4dd35e0d7675a21662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate 40V, Negative-QTOFsplash10-001i-0000092000-8d099bdd57b35225dcfc2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030436
KNApSAcK IDNot Available
Chemspider ID34999448
KEGG Compound IDNot Available
BioCyc IDCPD-9904
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25244125
PDB IDNot Available
ChEBI ID84454
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available