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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:51 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038950

Secondary Accession Numbers

HMDB38950

Metabolite Identification

Common Name

5-Methoxyhinokinin

Description

5-Methoxyhinokinin belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 5-Methoxyhinokinin has been detected, but not quantified in, herbs and spices. This could make 5-methoxyhinokinin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methoxyhinokinin.

Structure

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

  Mrv0541 05061310452D          

 28 32  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    4.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    5.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0038950
     RDKit          3D
5-Methoxyhinokinin
 48 52  0  0  0  0  0  0  0  0999 V2000
   -6.0271    2.3386   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.2782   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    0.4665   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.8203    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -0.0640    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.1848    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.2209   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.6303   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -2.2069   -1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -2.3014   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.4815    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.1149    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.2344   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    0.3467   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.7642   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -0.6668   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    0.5126    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.6081    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.5318   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.6316    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    2.2704    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    0.8584    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -1.2877    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.6372    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.7696    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   -1.3846    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -2.7677    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -2.7938    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    2.1825   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    2.4693   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    3.3334   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.7569   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.2272    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.4431    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.4492   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.7347    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.5299    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.6613    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2114   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.5043   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -1.7325   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -1.5492   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    2.4240   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.6555   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536    2.6815    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -2.0012    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -3.1974    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -3.3504   -0.4064 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25  3  1  0
 12  7  1  0
 19 14  1  0
 28 24  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 27 47  1  0
 27 48  1  0
M  END

  Mrv0541 05061310452D          

 28 32  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    4.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    5.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038950

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3

> <INCHI_KEY>
GDOAQHHMFNQXLJ-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45879286587222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.3030513553333325

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.326561188183286

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
96.74319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038950
     RDKit          3D
5-Methoxyhinokinin
 48 52  0  0  0  0  0  0  0  0999 V2000
   -6.0271    2.3386   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.2782   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    0.4665   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.8203    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -0.0640    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.1848    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.2209   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.6303   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -2.2069   -1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -2.3014   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.4815    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.1149    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.2344   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    0.3467   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.7642   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -0.6668   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    0.5126    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.6081    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.5318   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.6316    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    2.2704    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    0.8584    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -1.2877    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.6372    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.7696    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   -1.3846    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -2.7677    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -2.7938    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    2.1825   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    2.4693   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    3.3334   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.7569   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.2272    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.4431    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.4492   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.7347    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.5299    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.6613    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2114   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.5043   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -1.7325   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -1.5492   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    2.4240   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.6555   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536    2.6815    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -2.0012    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -3.1974    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -3.3504   -0.4064 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25  3  1  0
 12  7  1  0
 19 14  1  0
 28 24  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 27 47  1  0
 27 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       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.261   5.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.726   5.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.652   5.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.437   7.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.362   3.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.059   9.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.117   6.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.332   4.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.046   7.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.901   8.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.942   1.051   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.592   1.761   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.380   7.943   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.528   9.611   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3   12                                                       
CONECT    3    2   16                                                       
CONECT    4   12   14                                                       
CONECT    5   13   15                                                       
CONECT    6   12   17                                                       
CONECT    7   13   18                                                       
CONECT    8   13   19                                                       
CONECT    9   14   24                                                       
CONECT   10   25   26                                                       
CONECT   11   27   28                                                       
CONECT   12    2    4    6                                                  
CONECT   13    5    7    8                                                  
CONECT   14    4    9   15                                                  
CONECT   15    5   14   21                                                  
CONECT   16    3   17   25                                                  
CONECT   17    6   16   26                                                  
CONECT   18    7   20   23                                                  
CONECT   19    8   20   27                                                  
CONECT   20   18   19   28                                                  
CONECT   21   15   22   24                                                  
CONECT   22   21                                                            
CONECT   23    1   18                                                       
CONECT   24    9   21                                                       
CONECT   25   10   16                                                       
CONECT   26   10   17                                                       
CONECT   27   11   19                                                       
CONECT   28   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0038950
HETATM    1  C1  UNL     1      -6.027   2.339  -1.357  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.540   1.278  -0.751  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.705   0.467  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.353   0.820   0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.505  -0.064   0.619  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.072   0.185   0.868  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.200  -0.221  -0.295  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.373  -1.630  -0.573  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.367  -2.207  -1.074  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.785  -2.301  -0.185  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.495  -1.482   0.731  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.228  -0.115   0.178  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.090   0.234  -1.022  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.506   0.347  -0.673  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.317  -0.764  -0.778  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.659  -0.667  -0.429  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.216   0.513   0.024  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.400   1.608   0.123  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.045   1.532  -0.222  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.221   2.632   0.600  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.566   2.270   0.387  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.512   0.858   0.432  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.012  -1.288   1.050  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.317  -1.637   0.884  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.187  -0.770   0.272  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.434  -1.385   0.241  1.00  0.00           O  
HETATM   27  C21 UNL     1      -6.248  -2.768   0.523  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.002  -2.794   1.240  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.056   2.183  -2.483  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.136   2.469  -1.117  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.553   3.333  -1.159  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.951   1.757  -0.317  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.839   1.227   1.160  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.756  -0.443   1.721  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.312   0.449  -1.166  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.549  -1.735   0.826  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.042  -1.530   1.758  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.326   0.661   0.976  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.681   1.211  -1.399  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.868  -0.504  -1.817  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.967  -1.733  -1.129  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.305  -1.549  -0.514  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.439   2.424  -0.126  1.00  0.00           H  
HETATM   44  H16 UNL     1       7.872   2.655  -0.623  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.254   2.682   1.156  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.340  -2.001   1.542  1.00  0.00           H  
HETATM   47  H19 UNL     1      -7.011  -3.197   1.176  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.046  -3.350  -0.406  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   32
CONECT    5    6   23   23
CONECT    6    7   33   34
CONECT    7    8   12   35
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   36   37
CONECT   12   13   38
CONECT   13   14   39   40
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   22
CONECT   18   19   19   20
CONECT   19   43
CONECT   20   21
CONECT   21   22   44   45
CONECT   23   24   46
CONECT   24   25   25   28
CONECT   25   26
CONECT   26   27
CONECT   27   28   47   48
END

HMDB0038950
     RDKit          3D
5-Methoxyhinokinin
 48 52  0  0  0  0  0  0  0  0999 V2000
   -6.0271    2.3386   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.2782   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    0.4665   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.8203    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -0.0640    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.1848    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.2209   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.6303   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -2.2069   -1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -2.3014   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.4815    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.1149    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.2344   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    0.3467   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.7642   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -0.6668   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    0.5126    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.6081    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.5318   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.6316    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    2.2704    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    0.8584    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -1.2877    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.6372    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.7696    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   -1.3846    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -2.7677    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -2.7938    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    2.1825   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    2.4693   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    3.3334   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.7569   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.2272    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.4431    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.4492   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.7347    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.5299    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.6613    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2114   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.5043   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -1.7325   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -1.5492   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    2.4240   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.6555   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536    2.6815    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -2.0012    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -3.1974    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -3.3504   -0.4064 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25  3  1  0
 12  7  1  0
 19 14  1  0
 28 24  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methoxy-3,4:3',4'-bis(methylenedioxy)lignan-9,9'-olide	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

Traditional Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

CAS Registry Number

112448-63-2

SMILES

COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1

InChI Identifier

InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3

InChI Key

GDOAQHHMFNQXLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Benzodioxole
Anisole
Alkyl aryl ether
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038950)
Cell membrane (HMDB: HMDB0038950)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038950)

Source

Exogenous

Exogenous (HMDB: HMDB0038950)

Food

Food (HMDB: HMDB0038950)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038950)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038950)

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	1.79 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	0.013 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.74 m³·mol⁻¹	ChemAxon
Polarizability	38.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	190.676	31661259
DarkChem	[M-H]-	190.656	31661259
DeepCCS	[M+H]+	191.51	30932474
DeepCCS	[M-H]-	189.152	30932474
DeepCCS	[M-2H]-	223.227	30932474
DeepCCS	[M+Na]+	198.772	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxyhinokinin	COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1	4588.0	Standard polar	33892256
5-Methoxyhinokinin	COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1	3007.7	Standard non polar	33892256
5-Methoxyhinokinin	COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1	3240.4	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 - 5-Methoxyhinokinin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0913000000-59f6bb9456dd8422d84f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxyhinokinin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxyhinokinin 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 - 5-Methoxyhinokinin 10V, Positive-QTOF	splash10-000i-0119000000-63a4119384ed150e5098	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 20V, Positive-QTOF	splash10-01p9-0449000000-a8cc2b6cc16b31df93fc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 40V, Positive-QTOF	splash10-0f92-1931000000-e5cd7d11137ad923c4e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 10V, Negative-QTOF	splash10-001i-0009000000-73e9bdae44a2b8f3e27d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 20V, Negative-QTOF	splash10-00li-0109000000-b1d03ec2edf1a86f4019	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 40V, Negative-QTOF	splash10-0fl9-1489000000-caff1e93df5a5a74179e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 10V, Negative-QTOF	splash10-001i-0009000000-04d8667d9ad350b4b252	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 20V, Negative-QTOF	splash10-001i-0009000000-c73cb2176ec19ad27831	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 40V, Negative-QTOF	splash10-001i-0219000000-521d7684ec141991bfc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 10V, Positive-QTOF	splash10-000i-0009000000-51aaeaf461eb5560f947	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 20V, Positive-QTOF	splash10-000i-0629000000-6d59b94ef7583b0b6ac0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxyhinokinin 40V, Positive-QTOF	splash10-000i-4906000000-7c04f120187d6cf11366	2021-09-24	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

FDB018430

KNApSAcK ID

C00054897

Chemspider ID

35014699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14018792

PDB ID

Not Available

ChEBI ID

175897

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873011

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 5-Methoxyhinokinin (HMDB0038950)

MOL for HMDB0038950 (5-Methoxyhinokinin)

3D MOL for HMDB0038950 (5-Methoxyhinokinin)

3D SDF for HMDB0038950 (5-Methoxyhinokinin)

3D-SDF for HMDB0038950 (5-Methoxyhinokinin)

PDB for HMDB0038950 (5-Methoxyhinokinin)

3D PDB for HMDB0038950 (5-Methoxyhinokinin)

SMILES for HMDB0038950 (5-Methoxyhinokinin)

INCHI for HMDB0038950 (5-Methoxyhinokinin)

Structure for HMDB0038950 (5-Methoxyhinokinin)

3D Structure for HMDB0038950 (5-Methoxyhinokinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra