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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:43 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038930

Secondary Accession Numbers

HMDB38930

Metabolite Identification

Common Name

7-Hydroxyaustrobailignan 5

Description

7-Hydroxyaustrobailignan 5 belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 7-Hydroxyaustrobailignan 5 has been detected, but not quantified in, herbs and spices. This could make 7-hydroxyaustrobailignan 5 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxyaustrobailignan 5.

Structure

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


  Mrv0541 02241208352D          

 25 28  0  0  0  0            999 V2000
   -0.5253    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0038930
     RDKit          3D
7-Hydroxyaustrobailignan 5
 47 50  0  0  0  0  0  0  0  0999 V2000
    0.2357    2.1803    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.2012    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    1.3647    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.6252    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.5366    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.2667   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.8375   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.3330   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0352   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.5007   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.3241   -3.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.3523   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -0.1179    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -0.6350    3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.1544    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.3177    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -0.7531   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.3856   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.0152   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.0045   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.3692   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.7424    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -0.2821   -0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0008   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.3125   -2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.1859    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    2.0191    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.9174    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.5436    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    2.4644    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    1.1835    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.9663    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.1805   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.9252   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.7514   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.1945   -3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.0867    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.0372    4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6787    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.4418    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -1.4032    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -3.0467    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -0.3886   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.2784   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -1.0288    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.8373   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -0.8780   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  9  4  1  0
 22 17  1  0
 12  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
M  END


  Mrv0541 02241208352D          

 25 28  0  0  0  0            999 V2000
   -0.5253    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038930

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3

> <INCHI_KEY>
SDXLCXZRXWWAGW-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.3857

> <EXACT_MASS>
342.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78858591535222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.066393629

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.165096527105732

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1639867790439515

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
91.66770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038930
     RDKit          3D
7-Hydroxyaustrobailignan 5
 47 50  0  0  0  0  0  0  0  0999 V2000
    0.2357    2.1803    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.2012    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    1.3647    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.6252    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.5366    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.2667   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.8375   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.3330   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0352   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.5007   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.3241   -3.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.3523   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -0.1179    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -0.6350    3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.1544    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.3177    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -0.7531   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.3856   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.0152   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.0045   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.3692   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.7424    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -0.2821   -0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0008   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.3125   -2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.1859    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    2.0191    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.9174    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.5436    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    2.4644    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    1.1835    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.9663    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.1805   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.9252   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.7514   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.1945   -3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.0867    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.0372    4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6787    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.4418    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -1.4032    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -3.0467    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -0.3886   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.2784   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -1.0288    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.8373   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -0.8780   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  9  4  1  0
 22 17  1  0
 12  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  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  C   UNK     0      -0.981   1.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.492   2.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.794   3.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.585   4.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.077   4.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.226   2.643   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.830   5.212   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.077   6.421   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.585   5.968   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.550   0.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.097  -0.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.306  -1.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.075  -2.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.133  -2.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644  -2.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.946  -3.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.737  -4.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.377  -4.456   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.039  -6.421   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.306  -6.270   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.306  -4.306   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.377  -0.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.737  -1.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.435  -2.644   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.794  -3.399   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11                                                            
CONECT   13   14   18   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   13   17                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22   23                                                            
CONECT   23   11   22   24                                                  
CONECT   24   13   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0038930
HETATM    1  C1  UNL     1       0.236   2.180   2.684  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.116   1.201   1.516  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.559   1.365   1.331  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.291   0.625   0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.948  -0.537   0.665  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.662  -1.267  -0.293  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.726  -0.838  -1.602  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.067   0.333  -1.947  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.369   1.035  -0.981  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.311   0.501  -3.305  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.382  -0.324  -3.728  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.351  -1.352  -2.749  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.405  -0.118   1.990  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.215  -0.635   3.247  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.578  -1.154   0.928  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.071  -2.318   1.556  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.622  -0.753  -0.072  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.245  -0.386  -1.338  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.204  -0.015  -2.262  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.553   0.005  -1.969  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.915  -0.369  -0.687  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.958  -0.742   0.246  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.304  -0.282  -0.598  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.856   0.001  -1.856  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.719   0.313  -2.640  1.00  0.00           O  
HETATM   26  H1  UNL     1      -0.013   3.186   2.315  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.286   2.019   2.928  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.471   1.917   3.490  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.527   1.544   0.691  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.804   2.464   1.150  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.072   1.183   2.319  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.968  -0.966   1.655  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.179  -2.181  -0.038  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.876   1.925  -1.272  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.205  -0.751  -4.734  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.349   0.194  -3.689  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.510   0.087   2.320  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.211  -0.037   4.106  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.000  -1.679   3.461  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.308  -0.442   3.274  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.321  -1.403   0.377  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.053  -3.047   0.890  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.201  -0.389  -1.604  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.919   0.278  -3.270  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.303  -1.029   1.247  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.554   0.837  -1.753  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.337  -0.878  -2.331  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   13   29
CONECT    3    4   30   31
CONECT    4    5    5    9
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   12
CONECT    8    9    9   10
CONECT    9   34
CONECT   10   11
CONECT   11   12   35   36
CONECT   13   14   15   37
CONECT   14   38   39   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   18   22
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   25
CONECT   21   22   22   23
CONECT   22   45
CONECT   23   24
CONECT   24   25   46   47
END

HMDB0038930
     RDKit          3D
7-Hydroxyaustrobailignan 5
 47 50  0  0  0  0  0  0  0  0999 V2000
    0.2357    2.1803    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.2012    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    1.3647    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.6252    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.5366    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.2667   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.8375   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.3330   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0352   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.5007   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.3241   -3.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.3523   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -0.1179    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -0.6350    3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.1544    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.3177    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -0.7531   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.3856   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.0152   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.0045   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.3692   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.7424    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -0.2821   -0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0008   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.3125   -2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.1859    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    2.0191    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.9174    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.5436    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    2.4644    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    1.1835    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.9663    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.1805   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.9252   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.7514   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.1945   -3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.0867    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.0372    4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6787    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.4418    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -1.4032    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -3.0467    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -0.3886   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.2784   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -1.0288    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.8373   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -0.8780   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  9  4  1  0
 22 17  1  0
 12  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Molecular Weight

342.3857

Monoisotopic Molecular Weight

342.146723814

IUPAC Name

1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

Traditional Name

1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

CAS Registry Number

Not Available

SMILES

CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3

InChI Key

SDXLCXZRXWWAGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Benzodioxole
Benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038930)

Herbs and Spices (FooDB: FOOD00866)

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
Water Solubility	0.008 g/L	ALOGPS
logP	3.44	ALOGPS
logP	4.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.67 m³·mol⁻¹	ChemAxon
Polarizability	36.79 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.14	31661259
DarkChem	[M-H]-	179.576	31661259
DeepCCS	[M+H]+	176.231	30932474
DeepCCS	[M-H]-	173.873	30932474
DeepCCS	[M-2H]-	207.765	30932474
DeepCCS	[M+Na]+	182.992	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxyaustrobailignan 5	CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1	3641.4	Standard polar	33892256
7-Hydroxyaustrobailignan 5	CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1	2591.9	Standard non polar	33892256
7-Hydroxyaustrobailignan 5	CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1	2766.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxyaustrobailignan 5,1TMS,isomer #1	CC(CC1=CC=C2OCOC2=C1)C(C)C(O[Si](C)(C)C)C1=CC=C2OCOC2=C1	2662.0	Semi standard non polar	33892256
7-Hydroxyaustrobailignan 5,1TBDMS,isomer #1	CC(CC1=CC=C2OCOC2=C1)C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C2OCOC2=C1	2907.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyaustrobailignan 5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0901000000-e15910934be6db0d25bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyaustrobailignan 5 GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2293000000-e90903d6c808c77f222a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyaustrobailignan 5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyaustrobailignan 5 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 - 7-Hydroxyaustrobailignan 5 10V, Positive-QTOF	splash10-004l-0119000000-2ee9ea10d669842b226e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 20V, Positive-QTOF	splash10-0h03-0946000000-423f51c3f949576f6717	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 40V, Positive-QTOF	splash10-0i01-3950000000-b779456ac0b6b288082f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 10V, Negative-QTOF	splash10-0006-0009000000-7f006901cea84e43d35e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 20V, Negative-QTOF	splash10-0006-0229000000-4718061c961f637c87be	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 40V, Negative-QTOF	splash10-00di-0932000000-023d75ebad36f63d4d59	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 10V, Positive-QTOF	splash10-004i-0139000000-c6acbf510f9e70e75550	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 20V, Positive-QTOF	splash10-0ug0-0795000000-2ec7c48e7342b6e18ead	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 40V, Positive-QTOF	splash10-0f7c-1692000000-b4b2e8439abeafc94286	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 10V, Negative-QTOF	splash10-0006-0009000000-8e77ca5aedf48e94816d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 20V, Negative-QTOF	splash10-002f-0009000000-777ec569f7808749d093	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyaustrobailignan 5 40V, Negative-QTOF	splash10-024u-2946000000-43f27a97b2543e984fbb	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

FDB021537

KNApSAcK ID

Not Available

Chemspider ID

35014694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14018332

PDB ID

Not Available

ChEBI ID

175351

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 7-Hydroxyaustrobailignan 5 (HMDB0038930)

MOL for HMDB0038930 (7-Hydroxyaustrobailignan 5)

3D MOL for HMDB0038930 (7-Hydroxyaustrobailignan 5)

3D SDF for HMDB0038930 (7-Hydroxyaustrobailignan 5)

3D-SDF for HMDB0038930 (7-Hydroxyaustrobailignan 5)

PDB for HMDB0038930 (7-Hydroxyaustrobailignan 5)

3D PDB for HMDB0038930 (7-Hydroxyaustrobailignan 5)

SMILES for HMDB0038930 (7-Hydroxyaustrobailignan 5)

INCHI for HMDB0038930 (7-Hydroxyaustrobailignan 5)

Structure for HMDB0038930 (7-Hydroxyaustrobailignan 5)

3D Structure for HMDB0038930 (7-Hydroxyaustrobailignan 5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra