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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:32 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029458

Secondary Accession Numbers

HMDB29458

Metabolite Identification

Common Name

Oryzarol

Description

Oryzarol belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Oryzarol has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and rice (Oryza sativa). This could make oryzarol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oryzarol.

Structure

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


  Mrv0541 02241209192D          

 29 29  0  0  0  0            999 V2000
   -3.7677   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0029458
     RDKit          3D
Oryzarol
 71 71  0  0  0  0  0  0  0  0999 V2000
   -7.8378    3.3333   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9066    2.8573   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0690    1.3905   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952    0.7075   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861    0.3818    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.2511    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765   -0.5476    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -1.1964    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.4885    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.7269    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.2558    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -2.2060    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.6055    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.6067    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.1693    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -2.3361    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.0363   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -0.9540   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.7145   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.3497   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -0.0118   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    1.0490   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.5645   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.5470   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.9106    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.2239   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.5444   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.2824   -2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    0.4075   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    4.3819    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    2.6429    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305    3.5702   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0586    1.1355   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9885    0.9863   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8864    0.6199    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.5271    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4959    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.8391    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -2.8883    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -2.8974    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -2.4460   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -1.1013   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.2838    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.2202   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.5376    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.3633    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -3.1687    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.6874    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -2.9908   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.7564   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.0663    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -1.3619    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -1.6573   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.3445   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    0.4299   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.3373   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    0.0073    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912   -0.9705   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    2.0228   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    1.0934   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.3804    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128   -0.3866   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107    1.6378   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    1.1568    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    3.3923   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883    3.5755    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.8118    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.6983   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0282   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.1668   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416    0.6883   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
M  END


  Mrv0541 02241209192D          

 29 29  0  0  0  0            999 V2000
   -3.7677   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029458

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1=CC=C(CC=C)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26(27)29-24-21-20-23(18-5-2)22-25(24)28-3/h5,20-22H,2,4,6-19H2,1,3H3

> <INCHI_KEY>
QZCTXVLQHKKTGL-UHFFFAOYSA-N

> <FORMULA>
C26H42O3

> <MOLECULAR_WEIGHT>
402.6099

> <EXACT_MASS>
402.31339521

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60576674789434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenyl hexadecanoate

> <ALOGPS_LOGP>
8.86

> <JCHEM_LOGP>
9.001334749666665

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9019289821694905

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
122.3808

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029458
     RDKit          3D
Oryzarol
 71 71  0  0  0  0  0  0  0  0999 V2000
   -7.8378    3.3333   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9066    2.8573   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0690    1.3905   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952    0.7075   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861    0.3818    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.2511    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765   -0.5476    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -1.1964    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.4885    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.7269    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.2558    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -2.2060    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.6055    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.6067    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.1693    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -2.3361    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.0363   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -0.9540   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.7145   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.3497   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -0.0118   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    1.0490   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.5645   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.5470   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.9106    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.2239   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.5444   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.2824   -2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    0.4075   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    4.3819    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    2.6429    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305    3.5702   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0586    1.1355   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9885    0.9863   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8864    0.6199    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.5271    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4959    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.8391    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -2.8883    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -2.8974    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -2.4460   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -1.1013   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.2838    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.2202   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.5376    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.3633    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -3.1687    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.6874    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -2.9908   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.7564   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.0663    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -1.3619    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -1.6573   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.3445   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    0.4299   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.3373   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    0.0073    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912   -0.9705   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    2.0228   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    1.0934   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.3804    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128   -0.3866   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107    1.6378   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    1.1568    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    3.3923   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883    3.5755    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.8118    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.6983   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0282   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.1668   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416    0.6883   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.033  -0.373   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.380   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.577  -0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.924   0.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.924   1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.577   2.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.380   1.870   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.033   2.618   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.686   2.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.271   2.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.618   1.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.618   0.373   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.836  -2.618   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.836  -1.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.489  -0.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.142  -1.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.946  -0.373   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.599  -1.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.748  -0.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.945  -1.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.292  -0.373   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.489  -1.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.836  -0.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.183  -1.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.380  -0.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.727  -1.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.924  -0.373   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.271  -1.122   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.618  -0.523   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0029458
HETATM    1  C1  UNL     1      -7.838   3.333  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.907   2.857  -0.660  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.069   1.390  -0.884  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.895   0.707  -0.278  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.986   0.382   1.068  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.899  -0.251   1.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.777  -0.548   0.898  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.714  -1.196   1.561  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.558  -0.488   1.910  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.419   0.727   1.649  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.485  -1.256   2.614  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.790  -2.206   1.696  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.129  -1.605   0.512  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.060  -0.607   0.777  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.088  -1.169   1.585  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.742  -2.336   0.921  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.314  -2.036  -0.442  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.366  -0.954  -0.380  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.898  -0.714  -1.774  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.964   0.350  -1.805  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.146  -0.012  -0.934  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.223   1.049  -0.978  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.337   0.565  -0.066  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.463   1.547  -0.048  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.020   2.911   0.446  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.688  -0.224  -0.436  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.535  -0.544  -1.122  1.00  0.00           O  
HETATM   28  C25 UNL     1      -4.289  -0.282  -2.470  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.757   0.408  -1.023  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.670   4.382   0.177  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.064   2.643   0.365  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.630   3.570  -1.006  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.059   1.135  -1.966  1.00  0.00           H  
HETATM   34  H5  UNL     1      -9.988   0.986  -0.381  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.886   0.620   1.652  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.915  -0.527   2.672  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.780  -0.496   3.052  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.917  -1.839   3.454  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.113  -2.888   2.261  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.594  -2.897   1.306  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.670  -2.446  -0.066  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.913  -1.101  -0.097  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.438   0.284   1.320  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.274  -0.220  -0.226  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.650  -1.538   2.535  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.787  -0.363   1.846  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.008  -3.169   0.889  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.565  -2.687   1.583  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.807  -2.991  -0.782  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.566  -1.756  -1.179  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.934  -0.066   0.077  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.204  -1.362   0.251  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.251  -1.657  -2.203  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.064  -0.345  -2.414  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.335   0.430  -2.847  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.546   1.337  -1.531  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.754   0.007   0.128  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.591  -0.971  -1.184  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.828   2.023  -0.672  1.00  0.00           H  
HETATM   60  H31 UNL     1       7.603   1.093  -2.035  1.00  0.00           H  
HETATM   61  H32 UNL     1       7.889   0.380   0.927  1.00  0.00           H  
HETATM   62  H33 UNL     1       8.713  -0.387  -0.504  1.00  0.00           H  
HETATM   63  H34 UNL     1       9.911   1.638  -1.036  1.00  0.00           H  
HETATM   64  H35 UNL     1      10.226   1.157   0.681  1.00  0.00           H  
HETATM   65  H36 UNL     1       8.368   3.392  -0.317  1.00  0.00           H  
HETATM   66  H37 UNL     1       9.888   3.575   0.582  1.00  0.00           H  
HETATM   67  H38 UNL     1       8.409   2.812   1.375  1.00  0.00           H  
HETATM   68  H39 UNL     1      -3.732   0.698  -2.511  1.00  0.00           H  
HETATM   69  H40 UNL     1      -3.639  -1.028  -2.973  1.00  0.00           H  
HETATM   70  H41 UNL     1      -5.189  -0.167  -3.081  1.00  0.00           H  
HETATM   71  H42 UNL     1      -6.742   0.688  -2.079  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5    5   29
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   26
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   65   66   67
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   68   69   70
CONECT   29   71
END

HMDB0029458
     RDKit          3D
Oryzarol
 71 71  0  0  0  0  0  0  0  0999 V2000
   -7.8378    3.3333   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9066    2.8573   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0690    1.3905   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952    0.7075   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861    0.3818    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.2511    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765   -0.5476    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -1.1964    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.4885    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.7269    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.2558    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -2.2060    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.6055    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.6067    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.1693    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -2.3361    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.0363   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -0.9540   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.7145   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.3497   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -0.0118   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    1.0490   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.5645   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.5470   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.9106    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.2239   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.5444   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.2824   -2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    0.4075   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    4.3819    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    2.6429    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305    3.5702   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0586    1.1355   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9885    0.9863   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8864    0.6199    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.5271    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4959    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.8391    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -2.8883    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -2.8974    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -2.4460   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -1.1013   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.2838    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.2202   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.5376    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.3633    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -3.1687    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.6874    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -2.9908   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.7564   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.0663    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -1.3619    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -1.6573   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.3445   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    0.4299   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.3373   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    0.0073    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912   -0.9705   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    2.0228   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    1.0934   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.3804    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128   -0.3866   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107    1.6378   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    1.1568    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    3.3923   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883    3.5755    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.8118    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.6983   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0282   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.1668   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416    0.6883   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eugenol palmitate	HMDB
2-Methoxy-4-(prop-2-en-1-yl)phenyl hexadecanoic acid	Generator

Chemical Formula

C₂₆H₄₂O₃

Average Molecular Weight

402.6099

Monoisotopic Molecular Weight

402.31339521

IUPAC Name

2-methoxy-4-(prop-2-en-1-yl)phenyl hexadecanoate

Traditional Name

2-methoxy-4-(prop-2-en-1-yl)phenyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1=CC=C(CC=C)C=C1OC

InChI Identifier

InChI=1S/C26H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26(27)29-24-21-20-23(18-5-2)22-25(24)28-3/h5,20-22H,2,4,6-19H2,1,3H3

InChI Key

QZCTXVLQHKKTGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029458)

Cellular substructure

Membrane (HMDB: HMDB0029458)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029458)

Source

Endogenous

Endogenous (HMDB: HMDB0029458)

Plant

Poaceae (HMDB: HMDB0029458)

Exogenous

Food

Food (HMDB: HMDB0029458)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	39 - 40 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.4e-06 g/L	ALOGPS
logP	8.86	ALOGPS
logP	9	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	122.38 m³·mol⁻¹	ChemAxon
Polarizability	51.61 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
DarkChem	[M+H]+	205.453	31661259
DarkChem	[M-H]-	207.65	31661259
DeepCCS	[M+H]+	202.621	30932474
DeepCCS	[M-H]-	200.071	30932474
DeepCCS	[M-2H]-	233.277	30932474
DeepCCS	[M+Na]+	209.114	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	206.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oryzarol	CCCCCCCCCCCCCCCC(=O)OC1=CC=C(CC=C)C=C1OC	3596.6	Standard polar	33892256
Oryzarol	CCCCCCCCCCCCCCCC(=O)OC1=CC=C(CC=C)C=C1OC	2724.8	Standard non polar	33892256
Oryzarol	CCCCCCCCCCCCCCCC(=O)OC1=CC=C(CC=C)C=C1OC	2958.0	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 - Oryzarol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-3964000000-37980e06dca67e706463	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzarol 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 - Oryzarol 10V, Positive-QTOF	splash10-0uds-0953800000-d824dd53872f3be118c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 20V, Positive-QTOF	splash10-00kb-1930000000-fbd0ebec9bc71e55287a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 40V, Positive-QTOF	splash10-00kg-4910000000-de96a53c430954af83f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 10V, Negative-QTOF	splash10-0udi-0440900000-981fc34c03d26a863d55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 20V, Negative-QTOF	splash10-03dj-0941200000-767f18902d6cc87390b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 40V, Negative-QTOF	splash10-0002-2920000000-ef0da2a0fb56bbf6b04f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 10V, Negative-QTOF	splash10-0udi-0000900000-c27ea7f3cd6de864adf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 20V, Negative-QTOF	splash10-0udi-0550900000-c1698f60eedde1268895	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 40V, Negative-QTOF	splash10-01ot-3920000000-5ecfcd96deb7d857bf44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 10V, Positive-QTOF	splash10-0udr-0831900000-2bf2a5f4141001abb72f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 20V, Positive-QTOF	splash10-0fsi-2910000000-1b384809fcda2bbecfb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzarol 40V, Positive-QTOF	splash10-015a-7900000000-4f2ca540f789cc6d9928	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000579

KNApSAcK ID

Not Available

Chemspider ID

30776772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58114970

PDB ID

Not Available

ChEBI ID

172645

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Oryzarol (HMDB0029458)

MOL for HMDB0029458 (Oryzarol)

3D MOL for HMDB0029458 (Oryzarol)

3D SDF for HMDB0029458 (Oryzarol)

3D-SDF for HMDB0029458 (Oryzarol)

PDB for HMDB0029458 (Oryzarol)

3D PDB for HMDB0029458 (Oryzarol)

SMILES for HMDB0029458 (Oryzarol)

INCHI for HMDB0029458 (Oryzarol)

Structure for HMDB0029458 (Oryzarol)

3D Structure for HMDB0029458 (Oryzarol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra