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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:48 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030439

Secondary Accession Numbers

HMDB30439

Metabolite Identification

Common Name

Fragransol D

Description

Fragransol D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Fragransol D has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make fragransol D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fragransol D.

Structure

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


  Mrv0541 05061305142D          

 27 30  0  0  0  0            999 V2000
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0030439
     RDKit          3D
Fragransol D
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6466    2.5069    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    1.1339    0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.3048    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.6957    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.1723   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.3036   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.2034   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.0470   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    0.2199   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.1501   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.3313   -4.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.4596   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.5306   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    0.7794    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.8695    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    1.1298    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    0.0407    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.3594    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.1180    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.1037    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.5645    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.4917   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.9363   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.0372    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.7261    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -3.0267   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -3.1876   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615    2.9231    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    3.0347    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    2.6466    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.7301    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.4096   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.1923   -5.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.3660   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -0.3820   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.5892   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    0.9081   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    0.7536    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    2.0789    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    1.2267    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   -0.0423    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.4008    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.5423    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.8726    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.7560    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -2.1533    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.2376   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -3.8160    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539   -3.0731   -1.1543 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  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  3  1  0
 20  6  1  0
 27 23  1  0
 19  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv0541 05061305142D          

 27 30  0  0  0  0            999 V2000
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030439

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+

> <INCHI_KEY>
ALMMZKOPVITQNK-SNAWJCMRSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.239185472014086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.155132912666667

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622850278433742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263652882130803

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
100.413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030439
     RDKit          3D
Fragransol D
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6466    2.5069    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    1.1339    0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.3048    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.6957    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.1723   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.3036   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.2034   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.0470   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    0.2199   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.1501   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.3313   -4.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.4596   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.5306   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    0.7794    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.8695    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    1.1298    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    0.0407    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.3594    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.1180    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.1037    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.5645    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.4917   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.9363   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.0372    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.7261    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -3.0267   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -3.1876   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615    2.9231    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    3.0347    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    2.6466    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.7301    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.4096   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.1923   -5.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.3660   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -0.3820   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.5892   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    0.9081   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    0.7536    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    2.0789    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    1.2267    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   -0.0423    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.4008    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.5423    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.8726    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.7560    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -2.1533    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.2376   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -3.8160    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539   -3.0731   -1.1543 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  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  3  1  0
 20  6  1  0
 27 23  1  0
 19  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
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 11 34  1  0
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 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  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       9.318   2.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.719   8.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.649   7.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.879   6.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.189   7.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.569   4.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.569   7.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.998   3.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.339   6.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.029   7.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.959   8.902   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.259   8.902   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.752   5.914   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5    6                                                       
CONECT    5    4   13                                                       
CONECT    6    4   22                                                       
CONECT    7   13   15                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11   25   26                                                       
CONECT   12    1   15   19                                                  
CONECT   13    5    7    8                                                  
CONECT   14    9   10   19                                                  
CONECT   15    7   12   20                                                  
CONECT   16    8   20   23                                                  
CONECT   17    9   21   24                                                  
CONECT   18   10   21   25                                                  
CONECT   19   12   14   27                                                  
CONECT   20   15   16   27                                                  
CONECT   21   17   18   26                                                  
CONECT   22    6                                                            
CONECT   23    2   16                                                       
CONECT   24    3   17                                                       
CONECT   25   11   18                                                       
CONECT   26   11   21                                                       
CONECT   27   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0030439
HETATM    1  C1  UNL     1      -5.647   2.507   1.196  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.805   1.134   0.938  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.763   0.305   0.552  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.472   0.696   0.372  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.458  -0.172  -0.017  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.088   0.304  -0.197  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.474  -0.203  -1.374  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.902   0.047  -1.186  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.939   0.220  -2.079  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.669   0.150  -3.460  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.752   0.331  -4.353  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.233   0.460  -1.621  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.514   0.531  -0.281  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.861   0.779   0.159  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.255   0.870   1.414  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.669   1.130   1.811  1.00  0.00           C  
HETATM   17  O4  UNL     1       7.091   0.041   2.584  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.486   0.359   0.608  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.182   0.118   0.159  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.116  -0.104   0.865  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.180  -1.565   1.220  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.789  -1.492  -0.228  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.105  -1.936  -0.054  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.068  -1.037   0.331  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.270  -1.726   0.429  1.00  0.00           O  
HETATM   26  C21 UNL     1      -6.079  -3.027  -0.142  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.682  -3.188  -0.201  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.462   2.923   1.815  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.642   3.035   0.220  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.647   2.647   1.660  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.216   1.730   0.538  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.014   1.410  -0.289  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.412   0.192  -5.387  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.165   1.366  -4.274  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.589  -0.382  -4.115  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.017   0.589  -2.361  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.640   0.908  -0.585  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.543   0.754   2.200  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.751   2.079   2.378  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.338   1.227   0.928  1.00  0.00           H  
HETATM   41  H14 UNL     1       8.075  -0.042   2.589  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.625   0.401   1.681  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.182   0.542   1.767  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.152  -1.873   1.650  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.587  -1.756   2.027  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.151  -2.153   0.361  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.071  -2.238  -0.532  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.510  -3.816   0.509  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.554  -3.073  -1.154  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   31
CONECT    5    6   22   22
CONECT    6    7   20   32
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   12
CONECT   10   11
CONECT   11   33   34   35
CONECT   12   13   13   36
CONECT   13   14   18
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   39   40
CONECT   17   41
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   21   43
CONECT   21   44   45   46
CONECT   22   23   47
CONECT   23   24   24   27
CONECT   24   25
CONECT   25   26
CONECT   26   27   48   49
END

HMDB0030439
     RDKit          3D
Fragransol D
 49 52  0  0  0  0  0  0  0  0999 V2000
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   -5.8053    1.1339    0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.3048    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.6957    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.1723   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.3036   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.2034   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.0470   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    0.2199   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.1501   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.3313   -4.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.4596   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.5306   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    0.7794    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.8695    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    1.1298    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    0.0407    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.3594    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.1180    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.1037    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.5645    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.4917   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.9363   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.0372    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.7261    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -3.0267   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -3.1876   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615    2.9231    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    3.0347    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    2.6466    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.7301    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.4096   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.1923   -5.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.3660   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -0.3820   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.5892   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    0.9081   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    0.7536    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    2.0789    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    1.2267    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   -0.0423    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.4008    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.5423    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.8726    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.7560    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -2.1533    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.2376   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -3.8160    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539   -3.0731   -1.1543 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  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  3  1  0
 20  6  1  0
 27 23  1  0
 19  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₆

Average Molecular Weight

370.3958

Monoisotopic Molecular Weight

370.141638436

IUPAC Name

(2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

Traditional Name

(2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

CAS Registry Number

114892-43-2

SMILES

COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1

InChI Identifier

InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+

InChI Key

ALMMZKOPVITQNK-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Coumaran
Benzodioxole
Benzofuran
Styrene
Anisole
Alkyl aryl ether
Benzenoid
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030439)

Cellular substructure

Membrane (HMDB: HMDB0030439)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030439)

Source

Endogenous

Endogenous (HMDB: HMDB0030439)

Plant

Plant (HMDB: HMDB0030439)

Exogenous

Food

Food (HMDB: HMDB0030439)

Herb and spice

Spice

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	1.66 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	0.013 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	-2.5	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	5	ChemAxon
Refractivity	100.41 m³·mol⁻¹	ChemAxon
Polarizability	40.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.242	31661259
DarkChem	[M-H]-	191.148	31661259
DeepCCS	[M+H]+	184.336	30932474
DeepCCS	[M-H]-	181.978	30932474
DeepCCS	[M-2H]-	216.204	30932474
DeepCCS	[M+Na]+	191.431	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	193.4	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fragransol D	COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1	4549.0	Standard polar	33892256
Fragransol D	COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1	2983.9	Standard non polar	33892256
Fragransol D	COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1	3171.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fragransol D,1TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2C)=CC2=C1OCO2	3146.0	Semi standard non polar	33892256
Fragransol D,1TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2C)=CC2=C1OCO2	3368.1	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 - Fragransol D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdu-0009000000-a55dd54ee094ad34a041	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransol D GC-MS (1 TMS) - 70eV, Positive	splash10-00ba-8209700000-b23c02d38e16ddb59bcf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransol D 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 - Fragransol D 10V, Positive-QTOF	splash10-0uk9-0009000000-b719753f90c137c44151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 20V, Positive-QTOF	splash10-0w29-1309000000-7bce6ce4f3c65acbe57e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 40V, Positive-QTOF	splash10-05a9-2902000000-1dded13fef74256694d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 10V, Negative-QTOF	splash10-014i-0009000000-579774c0e70ec3deb262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 20V, Negative-QTOF	splash10-0gi9-0009000000-92a90443d36bf7653a42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 40V, Negative-QTOF	splash10-007k-3279000000-6a415c8aa0c50f0cd96a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 10V, Negative-QTOF	splash10-014i-0009000000-cbfc7f5a8c65829a9a2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 20V, Negative-QTOF	splash10-016r-0009000000-6b2dc7a03f1095f2827a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 40V, Negative-QTOF	splash10-01b9-0119000000-0b77a736f87764f78d6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 10V, Positive-QTOF	splash10-0fk9-0009000000-46aae61c7f9de222c041	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 20V, Positive-QTOF	splash10-0uk9-0229000000-7db332bcf64ae6fb81f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol D 40V, Positive-QTOF	splash10-0udi-0669000000-f5827062bace6a15def9	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

FDB002303

KNApSAcK ID

C00024157

Chemspider ID

35013195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14018337

PDB ID

Not Available

ChEBI ID

175759

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819961

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 Fragransol D (HMDB0030439)

MOL for HMDB0030439 (Fragransol D)

3D MOL for HMDB0030439 (Fragransol D)

3D SDF for HMDB0030439 (Fragransol D)

3D-SDF for HMDB0030439 (Fragransol D)

PDB for HMDB0030439 (Fragransol D)

3D PDB for HMDB0030439 (Fragransol D)

SMILES for HMDB0030439 (Fragransol D)

INCHI for HMDB0030439 (Fragransol D)

Structure for HMDB0030439 (Fragransol D)

3D Structure for HMDB0030439 (Fragransol D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra