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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:16:38 UTC

Update Date

2022-03-07 02:53:45 UTC

HMDB ID

HMDB0033540

Secondary Accession Numbers

HMDB33540

Metabolite Identification

Common Name

Fragransin D3

Description

Fragransin D3 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 D3 has been detected, but not quantified in, nutmegs (Myristica fragrans). This could make fragransin D3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fragransin D3.

Structure

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


  Mrv0541 05061307102D          

 28 30  0  0  0  0            999 V2000
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 18  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0033540
     RDKit          3D
Fragransin D3
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3027    2.8954    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    1.6443    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.1220    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.7706    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.1938    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.0179    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.5961    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.3138    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -0.3005   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1084   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.4633    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    1.9407    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    3.2880    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    4.2656    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    1.0688    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    1.5451    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.2844    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.1547    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -2.5382    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.7215    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -1.7753   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.3746    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -1.7464   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.4379   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.6622   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.0908   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.7403   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452   -1.9909   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    2.7950    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    3.6487    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    3.1532    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    2.7138    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    1.7664    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.9776    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0063   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.2081   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    4.1249    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.2124   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    5.2666    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217    0.8672    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -2.9867    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822   -2.7966   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -3.0013    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.7729   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -2.3284   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -2.7310    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6831    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -3.3279    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.6960   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.4564   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.2712   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.3631   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.6177   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -2.4085   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -2.6842   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.8483   -2.3870 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 23  7  1  0
 20 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061307102D          

 28 30  0  0  0  0            999 V2000
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 18  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033540

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
AGYZMBXYRZJNNA-UHFFFAOYSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.4541

> <EXACT_MASS>
388.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.338124002762775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
3.94

> <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>
9.303057452569467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9634443576053475

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
105.89599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033540
     RDKit          3D
Fragransin D3
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3027    2.8954    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    1.6443    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.1220    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.7706    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.1938    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.0179    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.5961    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.3138    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -0.3005   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1084   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.4633    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    1.9407    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    3.2880    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    4.2656    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    1.0688    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    1.5451    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.2844    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.1547    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -2.5382    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.7215    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -1.7753   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.3746    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -1.7464   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.4379   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.6622   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.0908   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.7403   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452   -1.9909   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    2.7950    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    3.6487    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    3.1532    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    2.7138    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    1.7664    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.9776    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0063   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.2081   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    4.1249    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.2124   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    5.2666    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217    0.8672    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -2.9867    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822   -2.7966   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -3.0013    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.7729   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -2.3284   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -2.7310    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6831    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -3.3279    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.6960   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.4564   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.2712   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.3631   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.6177   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -2.4085   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -2.6842   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.8483   -2.3870 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 23  7  1  0
 20 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.256  -9.502   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.882  -8.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.810  -5.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.946   1.225   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.819  -8.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.771  -1.312   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.725  -9.663   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.977  -6.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.130  -4.324   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.482   0.749   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   14                                                       
CONECT    8    7   16                                                       
CONECT    9   14   17                                                       
CONECT   10   15   18                                                       
CONECT   11   15   19                                                       
CONECT   12    1   13   21                                                  
CONECT   13    2   12   22                                                  
CONECT   14    7    9   21                                                  
CONECT   15   10   11   22                                                  
CONECT   16    8   17   24                                                  
CONECT   17    9   16   25                                                  
CONECT   18   10   20   26                                                  
CONECT   19   11   20   27                                                  
CONECT   20   18   19   23                                                  
CONECT   21   12   14   28                                                  
CONECT   22   13   15   28                                                  
CONECT   23   20                                                            
CONECT   24    3   16                                                       
CONECT   25    4   17                                                       
CONECT   26    5   18                                                       
CONECT   27    6   19                                                       
CONECT   28   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033540
HETATM    1  C1  UNL     1       6.303   2.895   0.839  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.083   1.644   0.214  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.780   1.122   0.296  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.763   1.771   0.941  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.486   1.194   0.986  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.240  -0.018   0.390  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.912  -0.596   0.454  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.118   0.314   0.229  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.116  -0.300  -0.481  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.474   0.108  -0.094  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.692   1.463   0.106  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.951   1.941   0.473  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.211   3.288   0.682  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.203   4.266   0.533  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.013   1.069   0.646  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.282   1.545   1.015  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.799  -0.284   0.448  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.866  -1.155   0.623  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.774  -2.538   0.452  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.549  -0.721   0.087  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.875  -1.775  -0.417  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.202  -2.375   0.922  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.665  -1.746  -0.499  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.008  -1.438  -1.921  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.264  -0.662  -0.253  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.543  -0.091  -0.302  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.582  -0.740  -0.953  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.345  -1.991  -1.573  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.950   2.795   1.902  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.708   3.649   0.309  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.379   3.153   0.822  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.960   2.714   1.403  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.725   1.766   1.516  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.755  -0.978   1.487  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.972   0.006  -1.558  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.919   2.208  -0.009  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.378   4.125   1.266  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.764   4.212  -0.500  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.663   5.267   0.714  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.022   0.867   1.129  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.830  -2.987   0.760  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.082  -2.797  -0.591  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.566  -3.001   1.109  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.410  -1.773  -0.061  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.308  -2.328  -1.257  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.288  -2.731   1.482  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.704  -1.683   1.616  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.785  -3.328   0.760  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.090  -2.696  -0.133  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.517  -0.456  -2.040  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.591  -2.271  -2.408  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.099  -1.363  -2.591  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.172  -1.618  -0.749  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.308  -2.409  -1.945  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.982  -2.684  -0.787  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.605  -1.848  -2.387  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8   23   34
CONECT    8    9
CONECT    9   10   21   35
CONECT   10   11   11   20
CONECT   11   12   36
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   37   38   39
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   41   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46   47   48
CONECT   23   24   49
CONECT   24   50   51   52
CONECT   25   26   26   53
CONECT   26   27
CONECT   27   28
CONECT   28   54   55   56
END

HMDB0033540
     RDKit          3D
Fragransin D3
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3027    2.8954    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    1.6443    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.1220    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.7706    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.1938    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.0179    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.5961    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.3138    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -0.3005   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1084   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.4633    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    1.9407    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    3.2880    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    4.2656    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    1.0688    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    1.5451    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.2844    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.1547    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -2.5382    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.7215    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -1.7753   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.3746    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -1.7464   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.4379   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.6622   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.0908   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.7403   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452   -1.9909   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    2.7950    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    3.6487    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    3.1532    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    2.7138    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    1.7664    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.9776    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0063   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.2081   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    4.1249    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.2124   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    5.2666    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217    0.8672    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -2.9867    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822   -2.7966   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -3.0013    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.7729   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -2.3284   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -2.7310    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6831    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -3.3279    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.6960   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.4564   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.2712   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.3631   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.6177   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -2.4085   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -2.6842   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.8483   -2.3870 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 23  7  1  0
 20 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₆

Average Molecular Weight

388.4541

Monoisotopic Molecular Weight

388.188588628

IUPAC Name

4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

Traditional Name

4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

CAS Registry Number

114422-24-1

SMILES

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

InChI Identifier

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

InChI Key

AGYZMBXYRZJNNA-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
Dimethoxybenzene
O-dimethoxybenzene
M-dimethoxybenzene
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033540)

Cellular substructure

Membrane (HMDB: HMDB0033540)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033540)

Source

Exogenous

Food

Food (HMDB: HMDB0033540)

Herb and spice

Spice

Nutmeg (FooDB: FOOD00118)

Endogenous

Plant

Plant (HMDB: HMDB0033540)

Not Available

Nutrient (HMDB: HMDB0033540)

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	0.0072 g/L	ALOGPS
logP	3.94	ALOGPS
logP	3.89	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.3	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	42.34 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]+	194.299	31661259
DarkChem	[M-H]-	194.155	31661259
DeepCCS	[M+H]+	195.43	30932474
DeepCCS	[M-H]-	193.072	30932474
DeepCCS	[M-2H]-	227.236	30932474
DeepCCS	[M+Na]+	202.464	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	198.4	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 D3	COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C=C1	4379.9	Standard polar	33892256
Fragransin D3	COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C=C1	2949.5	Standard non polar	33892256
Fragransin D3	COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C=C1	3072.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fragransin D3,1TMS,isomer #1	COC1=CC=C(C2OC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C(C)C2C)C=C1OC	3036.2	Semi standard non polar	33892256
Fragransin D3,1TBDMS,isomer #1	COC1=CC=C(C2OC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C(C)C2C)C=C1OC	3284.5	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 D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4i-0943000000-f864b48a0b0c4892a051	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin D3 GC-MS (1 TMS) - 70eV, Positive	splash10-0a6s-1390300000-5648359ef7c734ddf3ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin D3 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 D3 10V, Positive-QTOF	splash10-000i-3139000000-8c856ce4896269a4b5d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 20V, Positive-QTOF	splash10-0l0i-3295000000-6e0be9cf4eaf775b42ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 40V, Positive-QTOF	splash10-0udi-9812000000-bd1a962edc3131ecdf20	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 10V, Negative-QTOF	splash10-000i-0109000000-033bdc44046b09ed32c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 20V, Negative-QTOF	splash10-0079-0019000000-1c8a18806b0df6a93061	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 40V, Negative-QTOF	splash10-0007-1239000000-4d0b607189210e8766ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 10V, Positive-QTOF	splash10-000i-0019000000-31a654357211573ae315	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 20V, Positive-QTOF	splash10-000i-1579000000-83e7d3fa66b850bf988c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 40V, Positive-QTOF	splash10-014i-0953000000-6b78dd4ffa45e52aae98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 10V, Negative-QTOF	splash10-000i-0009000000-7f16ac45973a6479b3e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 20V, Negative-QTOF	splash10-0cki-0029000000-f3aa5670f070e531ee0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin D3 40V, Negative-QTOF	splash10-0a4r-0069000000-e56ff2809cd613619e79	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

FDB011600

KNApSAcK ID

C00024172

Chemspider ID

35013628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751451

PDB ID

Not Available

ChEBI ID

175947

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 Fragransin D3 (HMDB0033540)

MOL for HMDB0033540 (Fragransin D3)

3D MOL for HMDB0033540 (Fragransin D3)

3D SDF for HMDB0033540 (Fragransin D3)

3D-SDF for HMDB0033540 (Fragransin D3)

PDB for HMDB0033540 (Fragransin D3)

3D PDB for HMDB0033540 (Fragransin D3)

SMILES for HMDB0033540 (Fragransin D3)

INCHI for HMDB0033540 (Fragransin D3)

Structure for HMDB0033540 (Fragransin D3)

3D Structure for HMDB0033540 (Fragransin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra