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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:02 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029541

Secondary Accession Numbers

HMDB29541

Metabolite Identification

Common Name

(+)-Zeylenol

Description

(+)-Zeylenol, also known as dimoxaprost or uvaribonol b, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on (+)-Zeylenol.

Structure

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


  Mrv0541 05061304482D          

 28 30  0  0  0  0            999 V2000
   -0.1279    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    5.0467    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.4147    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
   -2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    3.6395    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    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.0075    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.2754    3.1507    0.0000 O   0  0  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
    2.2414    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    2.2322    0.0000 O   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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0029541
     RDKit          3D
(+)-Zeylenol
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.5355   -1.2918    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.8083   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.4756   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.5731   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.2055    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.2086    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.6567    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.0611    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    2.5685    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.2409    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.8713    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.4709    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    0.1172   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.1650   -1.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.2941   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -0.6317   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128   -1.0218   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898   -1.0931    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210   -0.7547    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -0.3586    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -0.1288    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -1.3564    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -0.6191   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.0856   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    0.0763   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -0.2808   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.8142   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -0.9758    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.6150   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1777   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.0308    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.8389   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    2.6120    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.5813    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.9319    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.8325   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.5794   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -1.2923   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8990   -1.4009    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -0.8127    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.1090    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.2664    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.2344   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.2058   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    0.5008   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -0.1419   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -1.1056    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -1.3984    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21  5  1  0
 28 23  1  0
 20 15  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061304482D          

 28 30  0  0  0  0            999 V2000
   -0.1279    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    5.0467    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.4147    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
   -2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    3.6395    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    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.0075    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.2754    3.1507    0.0000 O   0  0  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
    2.2414    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    2.2322    0.0000 O   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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029541

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2

> <INCHI_KEY>
AWCUZBLYCWUTRL-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03686913744666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.230142304333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521471930619192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926149465447736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.472660121285018

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
99.99449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029541
     RDKit          3D
(+)-Zeylenol
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.5355   -1.2918    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.8083   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.4756   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.5731   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.2055    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.2086    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.6567    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.0611    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    2.5685    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.2409    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.8713    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.4709    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    0.1172   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.1650   -1.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.2941   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -0.6317   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128   -1.0218   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898   -1.0931    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210   -0.7547    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -0.3586    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -0.1288    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -1.3564    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -0.6191   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.0856   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    0.0763   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -0.2808   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.8142   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -0.9758    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.6150   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1777   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.0308    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.8389   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    2.6120    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.5813    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.9319    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.8325   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.5794   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -1.2923   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8990   -1.4009    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -0.8127    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.1090    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.2664    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.2344   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.2058   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    0.5008   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -0.1419   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -1.1056    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -1.3984    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21  5  1  0
 28 23  1  0
 20 15  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  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      -0.239   9.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.766   7.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.278   9.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.224   6.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.268   8.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.741   6.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.731   5.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.247   5.881   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.184   1.273   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.204   4.167   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   14                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   15                                                       
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   21   27                                                       
CONECT   14    7    8   19                                                  
CONECT   15    9   10   20                                                  
CONECT   16   11   18   28                                                  
CONECT   17   12   21   22                                                  
CONECT   18   16   21   23                                                  
CONECT   19   14   24   27                                                  
CONECT   20   15   25   28                                                  
CONECT   21   13   17   18   26                                             
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   13   19                                                       
CONECT   28   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029541
HETATM    1  O1  UNL     1       3.536  -1.292   1.099  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.733  -0.808  -0.019  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.652  -0.476  -0.778  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.307  -0.573  -0.530  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.729   0.205   0.606  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.329  -0.209   1.789  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.030   1.657   0.442  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.130   2.061   1.210  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.077   2.568   0.714  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.352   2.241   0.585  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.655   0.871   0.139  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.983   0.471   0.477  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.907   0.117  -0.498  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.525   0.165  -1.680  1.00  0.00           O  
HETATM   15  C9  UNL     1      -5.264  -0.294  -0.183  1.00  0.00           C  
HETATM   16  C10 UNL     1      -6.130  -0.632  -1.200  1.00  0.00           C  
HETATM   17  C11 UNL     1      -7.413  -1.022  -0.920  1.00  0.00           C  
HETATM   18  C12 UNL     1      -7.890  -1.093   0.377  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.021  -0.755   1.390  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.721  -0.359   1.119  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.727  -0.129   0.740  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.973  -1.356   0.123  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.129  -0.619  -0.469  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.435  -0.086  -1.703  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.751   0.076  -2.089  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.805  -0.281  -1.274  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.498  -0.814  -0.040  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.182  -0.976   0.345  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.920  -1.615  -0.449  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.780  -0.178  -1.455  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.932  -1.031   2.154  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.349   1.839  -0.628  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.882   2.612   1.980  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.160   3.581   1.043  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.152   2.932   0.792  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.561   0.833  -0.965  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.767  -0.579  -2.217  1.00  0.00           H  
HETATM   38  H10 UNL     1      -8.113  -1.292  -1.698  1.00  0.00           H  
HETATM   39  H11 UNL     1      -8.899  -1.401   0.582  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.401  -0.813   2.402  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.095  -0.109   1.945  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.041  -0.266   1.812  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.293  -1.234  -0.811  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.654   0.206  -2.369  1.00  0.00           H  
HETATM   45  H17 UNL     1       7.004   0.501  -3.071  1.00  0.00           H  
HETATM   46  H18 UNL     1       8.824  -0.142  -1.604  1.00  0.00           H  
HETATM   47  H19 UNL     1       8.293  -1.106   0.626  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.914  -1.398   1.323  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6    7   21
CONECT    6   31
CONECT    7    8    9   32
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   21   36
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   41
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   24   28
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0029541
     RDKit          3D
(+)-Zeylenol
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.5355   -1.2918    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.8083   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.4756   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.5731   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.2055    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.2086    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.6567    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.0611    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    2.5685    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.2409    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.8713    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.4709    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    0.1172   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.1650   -1.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.2941   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -0.6317   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128   -1.0218   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898   -1.0931    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210   -0.7547    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -0.3586    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -0.1288    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -1.3564    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -0.6191   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.0856   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    0.0763   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -0.2808   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.8142   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -0.9758    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.6150   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1777   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.0308    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.8389   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    2.6120    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.5813    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.9319    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.8325   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.5794   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -1.2923   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8990   -1.4009    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -0.8127    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.1090    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.2664    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.2344   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.2058   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    0.5008   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -0.1419   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -1.1056    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -1.3984    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21  5  1  0
 28 23  1  0
 20 15  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimoxaprost	HMDB
Uvaribonol b	HMDB
5-[(Benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoic acid	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate

Traditional Name

5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate

CAS Registry Number

113532-12-0

SMILES

OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2

InChI Key

AWCUZBLYCWUTRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029541)
Cytoplasm (HMDB: HMDB0029541)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029541)

Source

Endogenous

Endogenous (HMDB: HMDB0029541)

Plant

Plant (HMDB: HMDB0029541)

Exogenous

Food

Food (HMDB: HMDB0029541)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029541)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 133 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	130.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.23	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.99 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.523	31661259
DarkChem	[M-H]-	185.306	31661259
DeepCCS	[M+H]+	188.023	30932474
DeepCCS	[M-H]-	185.553	30932474
DeepCCS	[M-2H]-	219.957	30932474
DeepCCS	[M+Na]+	195.185	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.17 minutes	32390414
Predicted by Siyang on May 30, 2022	12.013 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2312.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	445.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	483.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	908.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	405.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1266.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	274.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	157.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	51.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Zeylenol	OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1	4251.7	Standard polar	33892256
(+)-Zeylenol	OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1	3159.2	Standard non polar	33892256
(+)-Zeylenol	OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1	3225.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Zeylenol,1TMS,isomer #1	C[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1	2967.4	Semi standard non polar	33892256
(+)-Zeylenol,1TMS,isomer #2	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)C1(O)COC(=O)C1=CC=CC=C1	2984.0	Semi standard non polar	33892256
(+)-Zeylenol,1TMS,isomer #3	C[Si](C)(C)OC1(COC(=O)C2=CC=CC=C2)C(O)C=CC(OC(=O)C2=CC=CC=C2)C1O	3016.1	Semi standard non polar	33892256
(+)-Zeylenol,2TMS,isomer #1	C[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1(O)COC(=O)C1=CC=CC=C1	2895.3	Semi standard non polar	33892256
(+)-Zeylenol,2TMS,isomer #2	C[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2910.2	Semi standard non polar	33892256
(+)-Zeylenol,2TMS,isomer #3	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)C1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2918.5	Semi standard non polar	33892256
(+)-Zeylenol,3TMS,isomer #1	C[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2867.2	Semi standard non polar	33892256
(+)-Zeylenol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1	3235.6	Semi standard non polar	33892256
(+)-Zeylenol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)C1(O)COC(=O)C1=CC=CC=C1	3252.3	Semi standard non polar	33892256
(+)-Zeylenol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(COC(=O)C2=CC=CC=C2)C(O)C=CC(OC(=O)C2=CC=CC=C2)C1O	3304.6	Semi standard non polar	33892256
(+)-Zeylenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1(O)COC(=O)C1=CC=CC=C1	3378.6	Semi standard non polar	33892256
(+)-Zeylenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3418.6	Semi standard non polar	33892256
(+)-Zeylenol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)C1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3410.9	Semi standard non polar	33892256
(+)-Zeylenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3530.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Zeylenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5921000000-dd094d58942c88dbf012	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Zeylenol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-0910220000-e7f11532eee96b5026f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Zeylenol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Zeylenol , positive-QTOF	splash10-0a4i-1900000000-3e20f138dbf44425a43a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Zeylenol , positive-QTOF	splash10-0a4i-1920000000-2457032f604d16f8913f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Zeylenol , positive-QTOF	splash10-0a4i-1900000000-8e71c48bcfeaa63c5001	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Zeylenol , positive-QTOF	splash10-0a4i-1900000000-f38b641ed27f8a716a38	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Zeylenol , positive-QTOF	splash10-0a4i-1920000000-66df11ffee043ab7a9cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Zeylenol , positive-QTOF	splash10-0a4i-1900000000-d54e0baae1f1496ec918	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 10V, Positive-QTOF	splash10-06ri-0689000000-e5fda4298b610bef73d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 20V, Positive-QTOF	splash10-0bt9-0973000000-b07d502f0bc26e640446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 40V, Positive-QTOF	splash10-0a4i-2900000000-6776bd837bf2f8ffe189	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 10V, Negative-QTOF	splash10-001i-1629000000-8d5a33cabe294fbefe79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 20V, Negative-QTOF	splash10-00fr-3933000000-ace70ad5736bfba9ec17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 40V, Negative-QTOF	splash10-00fr-4900000000-2aac2847aed92583126b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 10V, Negative-QTOF	splash10-071u-2933000000-c89414f68b7f7c8b46db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 20V, Negative-QTOF	splash10-00b9-5911000000-e452e3a6978edd5cb2d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 40V, Negative-QTOF	splash10-004i-3910000000-3d35c7ea277ebc335b17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 10V, Positive-QTOF	splash10-029i-0359000000-7c7548463ed76566479f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 20V, Positive-QTOF	splash10-0a4r-1932000000-b243eba3887fefffa4d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Zeylenol 40V, Positive-QTOF	splash10-0a70-3910000000-ad795972dc5d9f2c6906	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000684

KNApSAcK ID

C00036322

Chemspider ID

22370168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14283260

PDB ID

Not Available

ChEBI ID

172914

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810331

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 (+)-Zeylenol (HMDB0029541)

MOL for HMDB0029541 ((+)-Zeylenol)

3D MOL for HMDB0029541 ((+)-Zeylenol)

3D SDF for HMDB0029541 ((+)-Zeylenol)

3D-SDF for HMDB0029541 ((+)-Zeylenol)

PDB for HMDB0029541 ((+)-Zeylenol)

3D PDB for HMDB0029541 ((+)-Zeylenol)

SMILES for HMDB0029541 ((+)-Zeylenol)

INCHI for HMDB0029541 ((+)-Zeylenol)

Structure for HMDB0029541 ((+)-Zeylenol)

3D Structure for HMDB0029541 ((+)-Zeylenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra