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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:25 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033277

Secondary Accession Numbers

HMDB33277

Metabolite Identification

Common Name

8-Acetoxy-4'-methoxypinoresinol

Description

8-Acetoxy-4'-methoxypinoresinol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. 8-Acetoxy-4'-methoxypinoresinol has been detected, but not quantified in, several different foods, such as fats and oils, herbs and spices, olives (Olea europaea), and pomes. This could make 8-acetoxy-4'-methoxypinoresinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Acetoxy-4'-methoxypinoresinol.

Structure

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


  Mrv0541 05061307012D          

 31 34  0  0  0  0            999 V2000
    3.4831    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27 19  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 23  1  0  0  0  0
M  END

HMDB0033277
     RDKit          3D
8-Acetoxy-4'-methoxypinoresinol
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.7072    0.9134    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.4226    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.2380    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.6955    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -1.5149    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.9666    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -1.6848   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.8947   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.5443   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.1390    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.5787    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -0.5813    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.0367    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -0.3418    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787   -0.8258    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -1.9953    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.8231   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419    1.4849   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    2.6881   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2611   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    1.0409    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.3961    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.4568    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.7272   -0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.8993   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.1473   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.8602   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -2.8343    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -3.3301   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -2.5406    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -3.0219    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    1.5017    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.9781    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    1.3275    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.3423    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.9622    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.0816   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.1603   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.1765   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    2.2394    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.1122    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.9621    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -2.8821    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -1.8207    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -2.2091    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    3.3454   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474    3.1587   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    2.4293   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    2.1699   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    1.1737    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.4557    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.2963   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.2957   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    3.0707   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.4522   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -4.3692   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -3.9847   -0.2607 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 23  6  1  0
 23  9  1  0
 20 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
M  END


  Mrv0541 05061307012D          

 31 34  0  0  0  0            999 V2000
    3.4831    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27 19  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033277

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2C(OCC12OC(C)=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3

> <INCHI_KEY>
ZVILPMKYRJCFAE-UHFFFAOYSA-N

> <FORMULA>
C23H26O8

> <MOLECULAR_WEIGHT>
430.4477

> <EXACT_MASS>
430.162767808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.212021918918346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.3147703226666656

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908345091892004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.784253493959025

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
109.61509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033277
     RDKit          3D
8-Acetoxy-4'-methoxypinoresinol
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.7072    0.9134    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.4226    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.2380    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.6955    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -1.5149    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.9666    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -1.6848   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.8947   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.5443   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.1390    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.5787    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -0.5813    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.0367    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -0.3418    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787   -0.8258    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -1.9953    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.8231   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419    1.4849   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    2.6881   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2611   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    1.0409    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.3961    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.4568    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.7272   -0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.8993   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.1473   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.8602   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -2.8343    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -3.3301   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -2.5406    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -3.0219    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    1.5017    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.9781    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    1.3275    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.3423    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.9622    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.0816   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.1603   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.1765   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    2.2394    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.1122    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.9621    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -2.8821    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -1.8207    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -2.2091    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    3.3454   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474    3.1587   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    2.4293   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    2.1699   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    1.1737    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.4557    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.2963   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.2957   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    3.0707   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.4522   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -4.3692   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -3.9847   -0.2607 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 23  6  1  0
 23  9  1  0
 20 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  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       6.502   1.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.709  -7.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.625   3.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.168   2.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.168   4.144   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.835   1.834   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5    7   15                                                       
CONECT    6    8   14                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9   14   20                                                       
CONECT   10   15   19                                                       
CONECT   11   16   29                                                       
CONECT   12   23   30                                                       
CONECT   13    1   24   31                                                  
CONECT   14    6    9   21                                                  
CONECT   15    5   10   22                                                  
CONECT   16   11   21   23                                                  
CONECT   17    7   19   25                                                  
CONECT   18    8   20   26                                                  
CONECT   19   10   17   27                                                  
CONECT   20    9   18   28                                                  
CONECT   21   14   16   30                                                  
CONECT   22   15   23   29                                                  
CONECT   23   12   16   22   31                                             
CONECT   24   13                                                            
CONECT   25   17                                                            
CONECT   26    2   18                                                       
CONECT   27    3   19                                                       
CONECT   28    4   20                                                       
CONECT   29   11   22                                                       
CONECT   30   12   21                                                       
CONECT   31   13   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033277
HETATM    1  C1  UNL     1       5.707   0.913   1.312  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.885  -0.423   0.881  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.799  -1.238   0.603  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.517  -0.696   0.764  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.459  -1.515   0.486  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.065  -0.967   0.600  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.190  -1.685  -0.161  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.504  -0.895  -1.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.270   0.544  -0.681  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.202   1.139   0.307  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.574   0.579   0.286  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.934  -0.581   0.926  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.245  -1.037   0.842  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.192  -0.342   0.124  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.479  -0.826   0.064  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.919  -1.995   0.705  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.851   0.823  -0.525  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.842   1.485  -1.235  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.481   2.688  -1.900  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.545   1.261  -0.430  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.583   1.041   1.530  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.749   1.396   1.225  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.030   0.457   0.095  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.139   0.727  -0.683  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.449   1.899  -1.306  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.645   2.147  -2.130  1.00  0.00           C  
HETATM   27  O7  UNL     1       1.646   2.860  -1.170  1.00  0.00           O  
HETATM   28  C21 UNL     1       2.604  -2.834   0.058  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.876  -3.330  -0.088  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.979  -2.541   0.182  1.00  0.00           C  
HETATM   31  O8  UNL     1       6.295  -3.022   0.041  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.127   1.502   0.599  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.237   0.978   2.319  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.742   1.328   1.449  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.434   0.342   1.111  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.838  -0.962   1.699  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.111  -1.082  -2.062  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.587  -1.160  -1.047  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.124   1.177  -1.587  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.257   2.239   0.082  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.168  -1.112   1.484  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.491  -1.962   1.364  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.282  -2.882   0.440  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.786  -1.821   1.803  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.979  -2.209   0.550  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.981   3.345  -1.163  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.347   3.159  -2.395  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.710   2.429  -2.679  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.285   2.170  -0.942  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.422   1.174   2.051  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.800   2.456   0.963  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.397   2.296  -3.221  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.371   1.296  -2.083  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.179   3.071  -1.796  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.718  -3.452  -0.153  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.024  -4.369  -0.425  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.409  -3.985  -0.261  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   28   28
CONECT    6    7   23   36
CONECT    7    8
CONECT    8    9   37   38
CONECT    9   10   23   39
CONECT   10   11   21   40
CONECT   11   12   12   20
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   17
CONECT   15   16
CONECT   16   43   44   45
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   46   47   48
CONECT   20   49
CONECT   21   22
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   52   53   54
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31
CONECT   31   57
END

HMDB0033277
     RDKit          3D
8-Acetoxy-4'-methoxypinoresinol
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.7072    0.9134    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.4226    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.2380    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.6955    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -1.5149    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.9666    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -1.6848   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.8947   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.5443   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.1390    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.5787    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -0.5813    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.0367    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -0.3418    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787   -0.8258    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -1.9953    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.8231   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419    1.4849   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    2.6881   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2611   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    1.0409    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.3961    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.4568    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.7272   -0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.8993   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.1473   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.8602   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -2.8343    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -3.3301   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -2.5406    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -3.0219    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    1.5017    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.9781    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    1.3275    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.3423    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.9622    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.0816   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.1603   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.1765   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    2.2394    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.1122    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.9621    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -2.8821    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -1.8207    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -2.2091    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    3.3454   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474    3.1587   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    2.4293   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    2.1699   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    1.1737    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.4557    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.2963   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.2957   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    3.0707   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.4522   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -4.3692   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -3.9847   -0.2607 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 15 16  1  0
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 10 21  1  0
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 22 23  1  0
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  5 28  2  0
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 30  3  1  0
 23  6  1  0
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 20 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
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 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,4-Dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetic acid	HMDB

Chemical Formula

C₂₃H₂₆O₈

Average Molecular Weight

430.4477

Monoisotopic Molecular Weight

430.162767808

IUPAC Name

1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

Traditional Name

1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OCC2C(OCC12OC(C)=O)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3

InChI Key

ZVILPMKYRJCFAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033277)

Cellular substructure

Membrane (HMDB: HMDB0033277)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033277)

Source

Exogenous

Food

Food (HMDB: HMDB0033277)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033277)

Not Available

Nutrient (HMDB: HMDB0033277)

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
Water Solubility	0.011 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.62 m³·mol⁻¹	ChemAxon
Polarizability	44.21 Å³	ChemAxon
Number of Rings	4	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]+	200.353	31661259
DarkChem	[M-H]-	201.549	31661259
DeepCCS	[M-2H]-	229.272	30932474
DeepCCS	[M+Na]+	204.458	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.9	32859911
AllCCS	[M-H]-	205.8	32859911
AllCCS	[M+Na-2H]-	206.5	32859911
AllCCS	[M+HCOO]-	207.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Acetoxy-4'-methoxypinoresinol	COC1=C(O)C=CC(=C1)C1OCC2C(OCC12OC(C)=O)C1=CC(OC)=C(OC)C=C1	4563.0	Standard polar	33892256
8-Acetoxy-4'-methoxypinoresinol	COC1=C(O)C=CC(=C1)C1OCC2C(OCC12OC(C)=O)C1=CC(OC)=C(OC)C=C1	3277.1	Standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol	COC1=C(O)C=CC(=C1)C1OCC2C(OCC12OC(C)=O)C1=CC(OC)=C(OC)C=C1	3408.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Acetoxy-4'-methoxypinoresinol,1TMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC	3301.1	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol,1TBDMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)C=C1OC	3547.9	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 - 8-Acetoxy-4'-methoxypinoresinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n3-2931100000-2c80e9579b3de14c2397	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol GC-MS (1 TMS) - 70eV, Positive	splash10-0gic-3591600000-06cf114d1f364bfb79f6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 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 - 8-Acetoxy-4'-methoxypinoresinol 10V, Positive-QTOF	splash10-001i-1307900000-c29961eeb176c8d0e54c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 20V, Positive-QTOF	splash10-0080-0129300000-5f34f044ee77bd0df8c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 40V, Positive-QTOF	splash10-000i-0910000000-d9599402468dd0213bb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 10V, Negative-QTOF	splash10-004i-2105900000-c8713e38ebe409ac3dc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 20V, Negative-QTOF	splash10-0a4i-6019300000-38cdd827992d1961f0e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 40V, Negative-QTOF	splash10-0a4i-9103000000-63b6898ec99651b74a0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 10V, Positive-QTOF	splash10-0089-0004900000-a9965f99e349dca7ea27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 20V, Positive-QTOF	splash10-0089-0137900000-acd762d2e1ecea84a722	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 40V, Positive-QTOF	splash10-0f72-2968100000-4e5d70ee8cc596ce9ea6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 10V, Negative-QTOF	splash10-004i-0001900000-ac17a1c65fa5ff54dcd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 20V, Negative-QTOF	splash10-0a4i-9006000000-0c67e2caf66baf2a1c6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 40V, Negative-QTOF	splash10-0a4m-9113000000-0ed236d8f9ece8aa3e96	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

FDB011300

KNApSAcK ID

Not Available

Chemspider ID

35013575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751405

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

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

Showing metabocard for 8-Acetoxy-4'-methoxypinoresinol (HMDB0033277)

MOL for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

3D MOL for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

3D SDF for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

3D-SDF for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

PDB for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

3D PDB for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

SMILES for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

INCHI for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

Structure for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

3D Structure for HMDB0033277 (8-Acetoxy-4'-methoxypinoresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra