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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:16:35 UTC

Update Date

2022-03-07 02:53:45 UTC

HMDB ID

HMDB0033539

Secondary Accession Numbers

HMDB33539

Metabolite Identification

Common Name

Fragransin D1

Description

Fragransin D1 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. Fragransin D1 has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make fragransin D1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fragransin D1.

Structure

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


  Mrv0541 02241209292D          

 28 30  0  0  0  0            999 V2000
   -3.7121   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  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
 15 16  1  0  0  0  0
 16 17  1  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  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0033539
     RDKit          3D
Fragransin D1
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.4232    0.8511   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -0.5590   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -1.1646   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -0.3678    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.9630    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.1860    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.7405    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.2112    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.0158    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.1066    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.0881    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249    0.0415    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    0.3850    3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -0.4221   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -0.6212   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172    0.4413   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -0.5511   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -0.8881   -2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -1.0306   -3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.3477   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.5146    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    2.5569    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    1.2154    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.2201   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -2.3370    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -3.1293    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -2.5328   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -3.3076   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    1.2363   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    1.3111    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    1.1052   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.7062    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.1161    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    0.2000    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.3730    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    1.4262    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.3156    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.3292    4.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.2723   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    1.4125   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    0.4725   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -0.9928   -4.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.9839   -3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.2021   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.4461   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.8362   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.5933    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    2.2666    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    3.5749    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    1.9924   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.4236   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.2604   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.8057    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -4.2075    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -2.9153   -0.7902 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23  6  1  0
 20  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 28 56  1  0
M  END


  Mrv0541 02241209292D          

 28 30  0  0  0  0            999 V2000
   -3.7121   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  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
 15 16  1  0  0  0  0
 16 17  1  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  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033539

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3

> <INCHI_KEY>
XEDYWOVSWKYCOS-UHFFFAOYSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.4541

> <EXACT_MASS>
388.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.245001525515576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.8945225446666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910800516274278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.970996335480628

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
105.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033539
     RDKit          3D
Fragransin D1
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.4232    0.8511   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -0.5590   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -1.1646   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -0.3678    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.9630    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.1860    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.7405    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.2112    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.0158    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.1066    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.0881    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249    0.0415    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    0.3850    3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -0.4221   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -0.6212   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172    0.4413   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -0.5511   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -0.8881   -2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -1.0306   -3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.3477   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.5146    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    2.5569    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    1.2154    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.2201   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -2.3370    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -3.1293    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -2.5328   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -3.3076   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    1.2363   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    1.3111    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    1.1052   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.7062    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.1161    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    0.2000    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.3730    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    1.4262    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.3156    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.3292    4.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.2723   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    1.4125   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    0.4725   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -0.9928   -4.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.9839   -3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.2021   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.4461   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.8362   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.5933    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    2.2666    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    3.5749    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    1.9924   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.4236   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.2604   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.8057    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -4.2075    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -2.9153   -0.7902 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23  6  1  0
 20  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 28 56  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  O   UNK     0      -6.929  -0.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.929  -2.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.771  -3.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.539  -2.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.155  -3.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.307  -4.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.617   1.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003   2.232   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.695   3.772   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.463   4.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.621   4.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.621   2.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.389   1.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.543   0.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.311  -0.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.771  -0.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.539  -1.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.155  -0.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.769  -1.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.309  -1.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.079  -0.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.619  -0.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.389  -1.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.929  -1.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.079  -3.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.619  -3.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.389  -4.542   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.929  -4.542   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5   17                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5                                                            
CONECT    7    8   16                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    7   15   17                                                  
CONECT   17    4   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    5   18   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   23   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033539
HETATM    1  C1  UNL     1       6.423   0.851  -0.655  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.340  -0.559  -0.603  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.143  -1.165  -0.218  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.042  -0.368   0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.867  -0.963   0.488  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.700  -0.186   0.831  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.472  -0.740   0.363  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.390   0.211   0.853  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.799  -0.016   0.455  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.801   0.107   1.394  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.135  -0.088   1.104  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.125   0.041   2.068  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.722   0.385   3.381  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.478  -0.422  -0.192  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.819  -0.621  -0.498  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.617   0.441  -0.925  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.495  -0.551  -1.151  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.877  -0.888  -2.444  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.896  -1.031  -3.461  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.149  -0.348  -0.829  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.152   1.515   0.372  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.063   2.557   1.453  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.649   1.215   0.211  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.033   1.220  -1.242  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.815  -2.337   0.530  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.920  -3.129   0.201  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.102  -2.533  -0.179  1.00  0.00           C  
HETATM   28  O6  UNL     1       6.204  -3.308  -0.508  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.769   1.236  -1.487  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.119   1.311   0.305  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.478   1.105  -0.919  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.143   0.706   0.062  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.591  -0.116   1.932  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.289   0.200   1.960  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.504   0.373   2.418  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.318   1.426   3.413  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.948  -0.316   3.764  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.589   0.329   4.062  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.712   0.272  -0.709  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.353   1.412  -0.482  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.566   0.473  -2.049  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.348  -0.993  -4.473  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.353  -1.984  -3.339  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.148  -0.202  -3.440  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.383  -0.446  -1.566  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.299   1.836  -0.570  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.880   2.593   2.051  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.909   2.267   2.123  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.195   3.575   1.030  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.194   1.902   0.850  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.808   1.992  -1.418  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.151   1.424  -1.896  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.445   0.260  -1.609  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.891  -2.806   0.827  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.864  -4.208   0.239  1.00  0.00           H  
HETATM   56  H28 UNL     1       7.086  -2.915  -0.790  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7   23   33
CONECT    7    8
CONECT    8    9   21   34
CONECT    9   10   10   20
CONECT   10   11   35
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   36   37   38
CONECT   14   15   17
CONECT   15   16
CONECT   16   39   40   41
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47   48   49
CONECT   23   24   50
CONECT   24   51   52   53
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28
CONECT   28   56
END

HMDB0033539
     RDKit          3D
Fragransin D1
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.4232    0.8511   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -0.5590   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -1.1646   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -0.3678    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.9630    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.1860    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.7405    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.2112    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.0158    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.1066    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.0881    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249    0.0415    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    0.3850    3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -0.4221   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -0.6212   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172    0.4413   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -0.5511   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -0.8881   -2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -1.0306   -3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.3477   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.5146    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    2.5569    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    1.2154    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.2201   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -2.3370    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -3.1293    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -2.5328   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -3.3076   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    1.2363   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    1.3111    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    1.1052   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.7062    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.1161    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    0.2000    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.3730    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    1.4262    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.3156    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.3292    4.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.2723   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    1.4125   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    0.4725   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -0.9928   -4.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.9839   -3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.2021   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.4461   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.8362   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.5933    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    2.2666    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    3.5749    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    1.9924   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.4236   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.2604   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.8057    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -4.2075    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -2.9153   -0.7902 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23  6  1  0
 20  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Fragransin D1	HMDB
4'-Hydroxy-3,3',4,5-tetramethoxy-7,7'-epoxylignan	HMDB

Chemical Formula

C₂₂H₂₈O₆

Average Molecular Weight

388.4541

Monoisotopic Molecular Weight

388.188588628

IUPAC Name

4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol

Traditional Name

4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol

CAS Registry Number

114394-21-7

SMILES

COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033539)

Nutmeg (FooDB: FOOD00118)

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	1.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.89	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-4	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	6	ChemAxon
Refractivity	105.9 m³·mol⁻¹	ChemAxon
Polarizability	42.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.151	31661259
DarkChem	[M-H]-	191.382	31661259
DeepCCS	[M+H]+	195.474	30932474
DeepCCS	[M-H]-	193.116	30932474
DeepCCS	[M-2H]-	227.315	30932474
DeepCCS	[M+Na]+	202.55	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.1	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fragransin D1	COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1	4263.3	Standard polar	33892256
Fragransin D1	COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1	2903.2	Standard non polar	33892256
Fragransin D1	COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1	3006.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fragransin D1,1TMS,isomer #1	COC1=CC(C2OC(C3=CC(OC)=C(OC)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C	3013.4	Semi standard non polar	33892256
Fragransin D1,1TBDMS,isomer #1	COC1=CC(C2OC(C3=CC(OC)=C(OC)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C(C)(C)C	3251.8	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 - Fragransin D1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-0942000000-c9cb530494693c2563a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin D1 GC-MS (1 TMS) - 70eV, Positive	splash10-0012-1390300000-5411c58863f67fdfaa08	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin D1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin D1 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 - Fragransin D1 10V, Positive-QTOF	splash10-000i-3229000000-394e1d32f59fc10782c9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Positive-QTOF	splash10-0k9i-3496000000-57d8c97e206f103bc8ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Positive-QTOF	splash10-0zfr-9722000000-5ee1b3689995e4e51805	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 10V, Negative-QTOF	splash10-000i-0109000000-c261902255338e270ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Negative-QTOF	splash10-0079-0019000000-3c4234e68dc0cca33cf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Negative-QTOF	splash10-059l-4469000000-9912ad2f6cb8ac30d591	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 10V, Negative-QTOF	splash10-000i-0009000000-7f16ac45973a6479b3e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Negative-QTOF	splash10-000i-0129000000-9db96cb87a47cb62c6e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Negative-QTOF	splash10-052r-0096000000-24ace37405ab53b0c577	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 10V, Positive-QTOF	splash10-000i-0019000000-ea467ab23f4d3a0b2ad5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Positive-QTOF	splash10-000i-1779000000-0e2578cb2fb0c6d117b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Positive-QTOF	splash10-000i-1793000000-244a1ae0d4b353a62ed2	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

FDB011601

KNApSAcK ID

C00024171

Chemspider ID

35013627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14015414

PDB ID

Not Available

ChEBI ID

175946

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1836531

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 Fragransin D1 (HMDB0033539)

MOL for HMDB0033539 (Fragransin D1)

3D MOL for HMDB0033539 (Fragransin D1)

3D SDF for HMDB0033539 (Fragransin D1)

3D-SDF for HMDB0033539 (Fragransin D1)

PDB for HMDB0033539 (Fragransin D1)

3D PDB for HMDB0033539 (Fragransin D1)

SMILES for HMDB0033539 (Fragransin D1)

INCHI for HMDB0033539 (Fragransin D1)

Structure for HMDB0033539 (Fragransin D1)

3D Structure for HMDB0033539 (Fragransin D1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra