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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:48:19 UTC

Update Date

2021-09-23 20:48:19 UTC

HMDB ID

HMDB0302804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Olivil

Description

L-olivil is a member of the class of compounds known as 7,9'-epoxylignans. 7,9'-epoxylignans are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. L-olivil is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). L-olivil can be found in olive, which makes L-olivil a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223362D          

 27 29  0  0  0  0            999 V2000
   -0.7277   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  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
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0302804
     RDKit          3D
L-Olivil
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.3737    0.5533   -2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.0984   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1397    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6195   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    0.6645    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    1.1795    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.0739    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.8805    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.6517   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.2280   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.0225   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.1284   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -2.0803   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.2405   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.4257   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -1.5531   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.4661   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    0.3554    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    1.3411    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.3269    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.4032    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    1.3081   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.5258   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.2250    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.2613    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.3012    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -0.7721    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -0.1308   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    1.5766   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    0.6534   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9632   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.0228    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.6338    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.4631    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.4352   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.0300   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.6932    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.7505   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -2.9733   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -2.2653   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    0.8109    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.0140    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    1.9088    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.4387    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.6500    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.4982   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.8286   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    3.0648    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.2473    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -0.6092    3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.1097    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  7  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END


  Mrv0541 02241223362D          

 27 29  0  0  0  0            999 V2000
   -0.7277   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  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
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302804

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3

> <INCHI_KEY>
BVHIKUCXNBQDEM-UHFFFAOYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01912628669369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.4850434310000002

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.34598115809029

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712118497707058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6753338846636074

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
98.2839

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302804
     RDKit          3D
L-Olivil
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.3737    0.5533   -2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.0984   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1397    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6195   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    0.6645    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    1.1795    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.0739    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.8805    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.6517   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.2280   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.0225   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.1284   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -2.0803   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.2405   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.4257   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -1.5531   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.4661   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    0.3554    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    1.3411    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.3269    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.4032    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    1.3081   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.5258   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.2250    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.2613    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.3012    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -0.7721    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -0.1308   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    1.5766   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    0.6534   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9632   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.0228    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.6338    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.4631    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.4352   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.0300   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.6932    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.7505   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -2.9733   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -2.2653   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    0.8109    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.0140    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    1.9088    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.4387    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.6500    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.4982   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.8286   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    3.0648    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.2473    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -0.6092    3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.1097    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  7  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  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      -1.358  -3.095   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       2.415  -4.152   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.905  -3.548   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.603  -2.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.509  -0.830   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.603   0.377   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.905  -0.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.905  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.415  -1.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.171  -0.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.680   0.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.285   1.585   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.795   1.736   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.701   0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.285   3.095   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.040   1.887   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.285   0.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.774   0.528   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.020  -0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.774  -2.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.436  -2.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.191  -0.830   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.701  -0.830   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.264   1.283   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.869   2.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.378   2.793   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.134   4.152   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    4    7    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19    5   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26                                                       
CONECT   26   12   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0302804
HETATM    1  C1  UNL     1       5.374   0.553  -2.258  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.850   0.098  -1.003  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.001   0.140   0.088  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.697   0.620  -0.034  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.848   0.664   1.043  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.478   1.179   0.868  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.592   0.074   0.517  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.627  -0.880   1.562  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.851  -0.652  -0.753  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.349  -1.228  -1.173  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.267  -1.022  -0.139  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.664  -1.128  -0.516  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.040  -2.080  -1.438  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.357  -2.240  -1.827  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.327  -1.426  -1.277  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.676  -1.553  -1.642  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.974  -0.466  -0.351  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.966   0.355   0.201  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.566   1.341   1.159  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.648  -0.327   0.020  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.886   0.403   0.354  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.130   1.308  -0.819  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.505   2.526  -0.768  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.303   0.225   2.263  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.607  -0.261   2.413  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.449  -0.301   1.324  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.753  -0.772   1.408  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.607  -0.131  -2.670  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.980   1.577  -2.090  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.261   0.653  -2.921  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.347   0.963  -0.995  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.540   2.023   0.156  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.186   1.634   1.847  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.204  -0.463   2.357  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.640  -1.435  -0.578  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.224  -0.030  -1.577  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.024  -1.693   0.703  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.320  -2.750  -1.905  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.680  -2.973  -2.544  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.923  -2.265  -2.326  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.041   0.811   1.970  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.805   2.014   0.676  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.433   1.909   1.508  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.444   0.439   0.758  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.404   0.650   1.265  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.213   1.498  -0.937  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.784   0.829  -1.783  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.786   3.065   0.021  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.668   0.247   3.117  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.982  -0.609   3.356  1.00  0.00           H  
HETATM   51  H24 UNL     1       7.145  -1.110   2.281  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   32   33
CONECT    7    8    9   21
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   21   37
CONECT   12   13   13   20
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   41   42   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   46   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27
CONECT   27   51
END

HMDB0302804
     RDKit          3D
L-Olivil
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.3737    0.5533   -2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.0984   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1397    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6195   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    0.6645    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    1.1795    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.0739    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.8805    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.6517   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.2280   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.0225   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.1284   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -2.0803   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.2405   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.4257   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -1.5531   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.4661   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    0.3554    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    1.3411    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.3269    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.4032    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    1.3081   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.5258   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.2250    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.2613    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.3012    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -0.7721    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -0.1308   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    1.5766   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    0.6534   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9632   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.0228    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.6338    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.4631    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.4352   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.0300   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.6932    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.7505   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -2.9733   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -2.2653   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    0.8109    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.0140    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    1.9088    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.4387    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.6500    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.4982   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.8286   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    3.0648    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.2473    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -0.6092    3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.1097    2.2805 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
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 11 21  1  0
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  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  7  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Weight

376.4004

Monoisotopic Molecular Weight

376.152203122

IUPAC Name

5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

Traditional Name

5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3

InChI Key

BVHIKUCXNBQDEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.45	ALOGPS
logP	1.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.28 m³·mol⁻¹	ChemAxon
Polarizability	38.02 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
AllCCS	[M+H]+	190.604	32859911
AllCCS	[M+H-H2O]+	187.624	32859911
AllCCS	[M+Na]+	194.147	32859911
AllCCS	[M+NH4]+	193.358	32859911
AllCCS	[M-H]-	191.963	32859911
AllCCS	[M+Na-2H]-	192.365	32859911
AllCCS	[M+HCOO]-	192.959	32859911
DeepCCS	[M+H]+	192.585	30932474
DeepCCS	[M-H]-	190.227	30932474
DeepCCS	[M-2H]-	224.442	30932474
DeepCCS	[M+Na]+	200.345	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 10V, Positive-QTOF	splash10-056r-0219000000-3b9716e65ae36b442ee1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 20V, Positive-QTOF	splash10-052r-0859000000-263898aeb5b36f658f8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 40V, Positive-QTOF	splash10-000i-1921000000-646e34bd4efebb53bb88	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 10V, Negative-QTOF	splash10-004i-0129000000-bc34842025a2a8439494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 20V, Negative-QTOF	splash10-0a6r-0259000000-8843dcd1915985ee5e86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 40V, Negative-QTOF	splash10-0007-1900000000-6112a309a86aa47f5434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 10V, Positive-QTOF	splash10-004i-0109000000-28fadb2003b2482c0be8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 20V, Positive-QTOF	splash10-0a4r-0933000000-52a2aa70bf3c729c391c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 40V, Positive-QTOF	splash10-0a4r-4901000000-df78b2e0ffd9c466d505	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 10V, Negative-QTOF	splash10-004i-0009000000-f8bd1a717d9763a26fb3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 20V, Negative-QTOF	splash10-00di-0289000000-16d051e3603a625320b1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Olivil 40V, Negative-QTOF	splash10-00di-1569000000-7159b43ab57cd9289780	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006317

KNApSAcK ID

C00000682

Chemspider ID

510003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

586733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for L-Olivil (HMDB0302804)

MOL for HMDB0302804 (L-Olivil)

3D MOL for HMDB0302804 (L-Olivil)

3D SDF for HMDB0302804 (L-Olivil)

3D-SDF for HMDB0302804 (L-Olivil)

PDB for HMDB0302804 (L-Olivil)

3D PDB for HMDB0302804 (L-Olivil)

SMILES for HMDB0302804 (L-Olivil)

INCHI for HMDB0302804 (L-Olivil)

Structure for HMDB0302804 (L-Olivil)

3D Structure for HMDB0302804 (L-Olivil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra