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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:27 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030859

Secondary Accession Numbers

HMDB30859

Metabolite Identification

Common Name

Austrobailignan 7

Description

Austrobailignan 7, also known as chicanine, belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Austrobailignan 7 has been detected, but not quantified in, herbs and spices. This could make austrobailignan 7 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Austrobailignan 7.

Structure

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

  Mrv0541 02241210552D          

 25 28  0  0  0  0            999 V2000
   -1.7079    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 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

HMDB0030859
     RDKit          3D
Austrobailignan 7
 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6578    3.1848    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    2.4453   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.2749   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.7687   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.3939   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.0182   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.1132   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.0459   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.3943    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.7271    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.0474    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    0.9769    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.3301   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.6427   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    2.3730   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    2.4737   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    1.7950    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.9293    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -3.4079    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.7073    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.7767    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -1.0263   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.5492   -2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.6287   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.1299   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    3.7428    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.5043    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    3.8979    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.2971    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.8167   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -1.6420   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.5313    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -0.3753    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.9564   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    3.5625   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    2.0144   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.7228    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -3.9504    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.5624   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.9148    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -2.6574    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -1.3096    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.5137    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.1580    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.9571   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.0526   -2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    1.9856   -1.5376 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 14  9  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END

  Mrv0541 02241210552D          

 25 28  0  0  0  0            999 V2000
   -1.7079    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 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>
HMDB0030859

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3

> <INCHI_KEY>
JPDORDSJPIKURD-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.3857

> <EXACT_MASS>
342.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.44134461081741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.990769809333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910800516313147

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049220177016411

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
92.27330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030859
     RDKit          3D
Austrobailignan 7
 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6578    3.1848    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    2.4453   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.2749   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.7687   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.3939   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.0182   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.1132   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.0459   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.3943    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.7271    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.0474    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    0.9769    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.3301   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.6427   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    2.3730   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    2.4737   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    1.7950    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.9293    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -3.4079    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.7073    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.7767    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -1.0263   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.5492   -2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.6287   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.1299   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    3.7428    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.5043    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    3.8979    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.2971    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.8167   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -1.6420   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.5313    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -0.3753    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.9564   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    3.5625   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    2.0144   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.7228    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -3.9504    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.5624   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.9148    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -2.6574    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -1.3096    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.5137    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.1580    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.9571   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.0526   -2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    1.9856   -1.5376 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 14  9  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 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      -3.188   0.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.333   1.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.798   0.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.116  -0.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.969  -1.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.506  -1.406   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.598  -3.287   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.130  -3.125   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.450  -1.619   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.624  -1.324   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.161  -0.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.017  -1.878   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.552  -1.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.231   0.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.768   0.577   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.478  -0.328   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.726   0.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.200   3.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.291   2.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.248   2.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.152   3.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.375   1.132   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.841   0.657   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.985   1.686   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.450   1.211   0.000  0.00  0.00           C+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
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   11                                                            
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17    1   16   20                                                  
CONECT   18   19                                                            
CONECT   19   15   18   20                                                  
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22   14   23                                                       
CONECT   23   11   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0030859
HETATM    1  C1  UNL     1       3.658   3.185   0.853  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.405   2.445  -0.110  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.934   1.275  -0.656  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.689   0.769  -0.278  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.208  -0.394  -0.813  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.936  -1.018  -0.495  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.143  -0.113  -0.396  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.173  -1.046  -0.118  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.453  -0.394   0.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.317  -0.727   1.163  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.526  -0.047   1.340  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.880   0.977   0.490  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.034   1.330  -0.540  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.849   0.643  -0.690  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.666   2.373  -1.198  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.002   2.474  -0.777  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.022   1.795   0.465  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.661  -1.929   0.954  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.904  -3.408   0.688  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.858  -1.707   0.843  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.216  -0.777   1.969  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.036  -1.026  -1.748  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.250  -0.549  -2.129  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.725   0.629  -1.580  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.957   1.130  -1.954  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.823   3.743   0.382  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.224   2.504   1.637  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.291   3.898   1.392  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.094   1.297   0.443  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.677  -1.817  -1.254  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.272  -1.642  -1.052  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.025  -1.531   1.817  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.150  -0.375   2.173  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.215   0.956  -1.516  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.224   3.563  -0.620  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.724   2.014  -1.474  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.010  -1.723   1.970  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.198  -3.950   1.620  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.710  -3.562  -0.059  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.006  -3.915   0.298  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.397  -2.657   0.874  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.029  -1.310   2.933  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.287  -0.514   1.988  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.626   0.158   1.945  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.696  -1.957  -2.203  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.877  -1.053  -2.855  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.272   1.986  -1.538  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   20   30
CONECT    7    8
CONECT    8    9   18   31
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   34
CONECT   15   16
CONECT   16   17   35   36
CONECT   18   19   20   37
CONECT   19   38   39   40
CONECT   20   21   41
CONECT   21   42   43   44
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   47
END

HMDB0030859
     RDKit          3D
Austrobailignan 7
 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6578    3.1848    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    2.4453   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.2749   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.7687   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.3939   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.0182   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.1132   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.0459   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.3943    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.7271    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.0474    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    0.9769    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.3301   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.6427   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    2.3730   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    2.4737   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    1.7950    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.9293    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -3.4079    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.7073    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.7767    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -1.0263   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.5492   -2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.6287   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.1299   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    3.7428    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.5043    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    3.8979    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.2971    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.8167   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -1.6420   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.5313    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -0.3753    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.9564   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    3.5625   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    2.0144   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.7228    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -3.9504    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.5624   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.9148    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -2.6574    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -1.3096    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.5137    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.1580    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.9571   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.0526   -2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    1.9856   -1.5376 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 14  9  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chicanine	MeSH

Chemical Formula

C₂₀H₂₂O₅

Average Molecular Weight

342.3857

Monoisotopic Molecular Weight

342.146723814

IUPAC Name

4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

Traditional Name

4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

CAS Registry Number

55890-25-0

SMILES

COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3

InChI Key

JPDORDSJPIKURD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Methoxyphenol
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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: HMDB0030859)

Source

Exogenous

Exogenous (HMDB: HMDB0030859)

Food

Herb and spice

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	0.0073 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-4	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	3	ChemAxon
Refractivity	92.27 m³·mol⁻¹	ChemAxon
Polarizability	36.44 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]+	181.053	31661259
DarkChem	[M-H]-	183.417	31661259
DeepCCS	[M+H]+	184.108	30932474
DeepCCS	[M-H]-	181.75	30932474
DeepCCS	[M-2H]-	215.815	30932474
DeepCCS	[M+Na]+	191.042	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.84 minutes	32390414
Predicted by Siyang on May 30, 2022	16.6945 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2643.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	415.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	797.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	751.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1480.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	568.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1629.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	311.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Austrobailignan 7	COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1	3690.3	Standard polar	33892256
Austrobailignan 7	COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1	2722.9	Standard non polar	33892256
Austrobailignan 7	COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1	2834.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Austrobailignan 7,1TMS,isomer #1	COC1=CC(C2OC(C3=CC=C4OCOC4=C3)C(C)C2C)=CC=C1O[Si](C)(C)C	2871.6	Semi standard non polar	33892256
Austrobailignan 7,1TBDMS,isomer #1	COC1=CC(C2OC(C3=CC=C4OCOC4=C3)C(C)C2C)=CC=C1O[Si](C)(C)C(C)(C)C	3118.8	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 - Austrobailignan 7 GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-1913000000-1117539dbc830925e6da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austrobailignan 7 GC-MS (1 TMS) - 70eV, Positive	splash10-007a-1963000000-2e773aa1fe82be63d6e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austrobailignan 7 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austrobailignan 7 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 - Austrobailignan 7 10V, Positive-QTOF	splash10-0006-3309000000-a22ddd29dae28c3a0fa6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 20V, Positive-QTOF	splash10-0k9f-4869000000-0ceb77b675f350187e95	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 40V, Positive-QTOF	splash10-0f79-8900000000-97360dfb111f6a3c85d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 10V, Negative-QTOF	splash10-0006-0109000000-22e4bbad51654002ccae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 20V, Negative-QTOF	splash10-0006-0129000000-a65e6923d160aca6a268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 40V, Negative-QTOF	splash10-00di-1943000000-019f2fc7e0958b2af70d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 10V, Negative-QTOF	splash10-0006-0009000000-2cac268307a588613917	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 20V, Negative-QTOF	splash10-002f-0019000000-61496660f8bad3f905ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 40V, Negative-QTOF	splash10-0frl-0195000000-db25dce904e4e6b38b65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 10V, Positive-QTOF	splash10-006x-0059000000-3778df1552b2df349106	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 20V, Positive-QTOF	splash10-00du-1696000000-fec33100c6077d8abb0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austrobailignan 7 40V, Positive-QTOF	splash10-000i-0952000000-b79d5bc1409352941b74	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

FDB018400

KNApSAcK ID

C00047400

Chemspider ID

35013274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13844298

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 Austrobailignan 7 (HMDB0030859)

MOL for HMDB0030859 (Austrobailignan 7)

3D MOL for HMDB0030859 (Austrobailignan 7)

3D SDF for HMDB0030859 (Austrobailignan 7)

3D-SDF for HMDB0030859 (Austrobailignan 7)

PDB for HMDB0030859 (Austrobailignan 7)

3D PDB for HMDB0030859 (Austrobailignan 7)

SMILES for HMDB0030859 (Austrobailignan 7)

INCHI for HMDB0030859 (Austrobailignan 7)

Structure for HMDB0030859 (Austrobailignan 7)

3D Structure for HMDB0030859 (Austrobailignan 7)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra