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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:32 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029459

Secondary Accession Numbers

HMDB29459

Metabolite Identification

Common Name

Xanthoxylol

Description

Xanthoxylol 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. Based on a literature review very few articles have been published on Xanthoxylol.

Structure

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


  Mrv0541 02241210262D          

 26 30  0  0  0  0            999 V2000
    3.4507    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -0.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  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
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029459
     RDKit          3D
Xanthoxylol
 46 50  0  0  0  0  0  0  0  0999 V2000
   -5.2753    1.6187    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    0.3306    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.6475    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.3943    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.3610   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.0744    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.3766    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.2448    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.6771   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.2303   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.2748   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.5383   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628   -0.5969   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.1620    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    0.9543    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.0286    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    1.6540    2.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.9915    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    0.3521    1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.1221   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.9619   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.1314   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.6153   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -2.9198   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261   -1.9284   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118   -2.1439   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    2.1065    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    1.6250    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    2.2362    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    0.5934    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9865    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.4926    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.1085    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.7464   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.8107   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.1572   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -1.2322   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.6549    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    1.7764    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    0.2821    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.9589   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.4713   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    0.4998   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.3908   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -3.8957   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020   -3.0361   -0.4047 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv0541 02241210262D          

 26 30  0  0  0  0            999 V2000
    3.4507    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -0.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  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
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029459

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3

> <INCHI_KEY>
VBIRCRCPHNUJAS-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.948187691466856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.362229602333334

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910746793682316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789055896004362

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
92.42300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029459
     RDKit          3D
Xanthoxylol
 46 50  0  0  0  0  0  0  0  0999 V2000
   -5.2753    1.6187    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    0.3306    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.6475    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.3943    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.3610   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.0744    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.3766    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.2448    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.6771   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.2303   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.2748   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.5383   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628   -0.5969   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.1620    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    0.9543    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.0286    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    1.6540    2.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.9915    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    0.3521    1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.1221   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.9619   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.1314   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.6153   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -2.9198   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261   -1.9284   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118   -2.1439   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    2.1065    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    1.6250    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    2.2362    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    0.5934    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9865    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.4926    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.1085    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.7464   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.8107   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.1572   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -1.2322   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.6549    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    1.7764    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    0.2821    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.9589   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.4713   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    0.4998   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.3908   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -3.8957   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020   -3.0361   -0.4047 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  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       6.441   4.181   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.109   3.411   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.109   1.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.774   1.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.774  -0.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.440  -1.209   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.281  -2.741   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.774  -3.062   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.004  -1.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.033  -0.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.263   0.752   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.244   0.431   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.403  -1.101   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.737  -1.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.072  -1.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.404  -1.871   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.870  -1.396   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.776  -2.641   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.870  -3.886   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.404  -3.411   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.072  -4.181   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.737  -3.411   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.109  -1.209   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.441  -0.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.441   1.101   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.776   1.871   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   16   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   14   21                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25    3   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0029459
HETATM    1  C1  UNL     1      -5.275   1.619   0.885  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.738   0.331   0.528  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.800  -0.647   0.225  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.446  -0.394   0.265  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.510  -1.361  -0.034  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.053  -1.074   0.013  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.795  -0.377   1.164  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.463   0.245   0.989  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.528   0.677  -0.427  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.683   0.230  -1.220  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.004   0.275  -0.603  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.983  -0.538  -1.194  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.263  -0.597  -0.724  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.632   0.162   0.370  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.663   0.954   0.940  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.365   1.029   0.482  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.205   1.654   2.035  1.00  0.00           O  
HETATM   18  C15 UNL     1       6.424   0.991   2.321  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.798   0.352   1.099  1.00  0.00           O  
HETATM   20  O5  UNL     1       1.373  -1.122  -1.485  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.128  -0.962  -2.106  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.615  -0.131  -1.063  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.971  -2.615  -0.382  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.321  -2.920  -0.436  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.226  -1.928  -0.131  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.612  -2.144  -0.159  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.747   2.106   0.039  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.693   1.625   1.824  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.206   2.236   1.049  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.074   0.593   0.539  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.447  -1.986   0.015  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.217  -0.493   1.260  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.421   1.109   1.718  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.261   1.746  -0.585  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.722   0.811  -2.164  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.748  -1.157  -2.059  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.025  -1.232  -1.187  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.613   1.655   0.936  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.155   1.776   2.612  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.348   0.282   3.156  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.343  -1.959  -2.211  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.186  -0.471  -3.075  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.391   0.500  -1.483  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.241  -3.391  -0.621  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.701  -3.896  -0.706  1.00  0.00           H  
HETATM   46  H20 UNL     1      -7.002  -3.036  -0.405  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   22   31
CONECT    7    8
CONECT    8    9   32   33
CONECT    9   10   22   34
CONECT   10   11   20   35
CONECT   11   12   12   16
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   19
CONECT   15   16   16   17
CONECT   16   38
CONECT   17   18
CONECT   18   19   39   40
CONECT   20   21
CONECT   21   22   41   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26
CONECT   26   46
END

HMDB0029459
     RDKit          3D
Xanthoxylol
 46 50  0  0  0  0  0  0  0  0999 V2000
   -5.2753    1.6187    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    0.3306    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.6475    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.3943    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.3610   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.0744    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.3766    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.2448    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.6771   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.2303   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.2748   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.5383   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628   -0.5969   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.1620    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    0.9543    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.0286    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    1.6540    2.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.9915    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    0.3521    1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.1221   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.9619   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.1314   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.6153   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -2.9198   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261   -1.9284   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118   -2.1439   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    2.1065    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    1.6250    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    2.2362    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    0.5934    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9865    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.4926    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.1085    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.7464   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.8107   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.1572   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -1.2322   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.6549    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    1.7764    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    0.2821    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.9589   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.4713   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    0.4998   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.3908   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -3.8957   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020   -3.0361   -0.4047 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Xanthoxylol, (1R-(1alpha,3alpha,4beta,6aalpha))-isomer	HMDB
Xanthoxylol, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer	HMDB
Xanthoxylol, (1S-(1alpha,3aalpha,4alpha,6aalpha))-isomer	HMDB
Xanthoxylol	MeSH

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Traditional Name

4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

CAS Registry Number

54983-95-8

SMILES

COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3

InChI Key

VBIRCRCPHNUJAS-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
Benzodioxole
Anisole
Phenoxy compound
Furofuran
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a lignan (CPD-8921 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029459)
Cytoplasm (HMDB: HMDB0029459)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029459)

Source

Endogenous

Endogenous (HMDB: HMDB0029459)

Plant

Plant (HMDB: HMDB0029459)

Exogenous

Food

Food (HMDB: HMDB0029459)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 142 °C	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	0.033 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.36	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.42 m³·mol⁻¹	ChemAxon
Polarizability	36.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.877	31661259
DarkChem	[M-H]-	181.241	31661259
DeepCCS	[M+H]+	183.798	30932474
DeepCCS	[M-H]-	181.407	30932474
DeepCCS	[M-2H]-	215.744	30932474
DeepCCS	[M+Na]+	191.66	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthoxylol	COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	3998.9	Standard polar	33892256
Xanthoxylol	COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	2927.3	Standard non polar	33892256
Xanthoxylol	COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	3211.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthoxylol,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C5OCOC5=C4)OCC23)=CC=C1O[Si](C)(C)C	3074.0	Semi standard non polar	33892256
Xanthoxylol,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C5OCOC5=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	3348.9	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 - Xanthoxylol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1964000000-b923c02bbd764f5a6d98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoxylol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-2794100000-b92caa0b624b63d5df16	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoxylol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoxylol 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 - Xanthoxylol 10V, Positive-QTOF	splash10-0a4i-0019000000-376a43a85fa5035f94ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 20V, Positive-QTOF	splash10-0a4i-0069000000-5c2a864618a9a703efc4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 40V, Positive-QTOF	splash10-0udr-7900000000-4822173b5c87eb97e641	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 10V, Negative-QTOF	splash10-0a4i-0109000000-733eed202d45cb9e1d70	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 20V, Negative-QTOF	splash10-0a4i-0129000000-22d1f36ee3a5107b85d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 40V, Negative-QTOF	splash10-0f6t-3941000000-063a699456a7bf3bf935	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 10V, Positive-QTOF	splash10-0a4i-0009000000-33915d2d8d0d276fb0f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 20V, Positive-QTOF	splash10-0a4i-0129000000-9837fa47f6313744cfa1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 40V, Positive-QTOF	splash10-0550-0659000000-d8cb2f6568528942b8a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 10V, Negative-QTOF	splash10-0a4i-0009000000-0a6526e745d11b23421e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 20V, Negative-QTOF	splash10-0a4i-0109000000-1ef721b8c1c34f405099	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylol 40V, Negative-QTOF	splash10-0zfr-2439000000-e33a3084a55521aa463c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000580

KNApSAcK ID

C00038062

Chemspider ID

115586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130679

PDB ID

Not Available

ChEBI ID

172581

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 Xanthoxylol (HMDB0029459)

MOL for HMDB0029459 (Xanthoxylol)

3D MOL for HMDB0029459 (Xanthoxylol)

3D SDF for HMDB0029459 (Xanthoxylol)

3D-SDF for HMDB0029459 (Xanthoxylol)

PDB for HMDB0029459 (Xanthoxylol)

3D PDB for HMDB0029459 (Xanthoxylol)

SMILES for HMDB0029459 (Xanthoxylol)

INCHI for HMDB0029459 (Xanthoxylol)

Structure for HMDB0029459 (Xanthoxylol)

3D Structure for HMDB0029459 (Xanthoxylol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra