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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:10 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030333

Secondary Accession Numbers

HMDB30333

Metabolite Identification

Common Name

Fragransol C

Description

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

Structure

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


  Mrv0541 05061305102D          

 26 28  0  0  0  0            999 V2000
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0030333
     RDKit          3D
Fragransol C
 50 52  0  0  0  0  0  0  0  0999 V2000
   -7.1450   -1.2214   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.1444   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.1243   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.1560   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.1180   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.0741    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.0370    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.1574    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -0.9353    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -1.4387    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.3708    2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -2.8938    3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.0687    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.1579   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.2884   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -0.1626    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    0.3599   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    1.2577   -1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.3445   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.0236   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.3367   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.7757   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.9441    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.9417    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.0038    0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    3.0703    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076   -1.1831   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562   -1.1298   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -2.1566   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.0086   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -1.9246   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.8136    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.7212    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -2.1100    3.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -3.3335    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -1.5058    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.0107   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -0.8713    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -0.4907   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    0.8810    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    1.3628   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.0700   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -0.3240   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.8078   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.0651   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    2.4371   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    1.7916    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    3.8882    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.8050    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    3.5139    0.9109 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  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061305102D          

 26 28  0  0  0  0            999 V2000
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030333

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+

> <INCHI_KEY>
JRYJEMVPVZEOPW-AATRIKPKSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.4123

> <EXACT_MASS>
356.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47343566773305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.3742281793333344

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622850280256987

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263652874155937

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
101.10929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030333
     RDKit          3D
Fragransol C
 50 52  0  0  0  0  0  0  0  0999 V2000
   -7.1450   -1.2214   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.1444   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.1243   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.1560   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.1180   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.0741    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.0370    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.1574    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -0.9353    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -1.4387    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.3708    2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -2.8938    3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.0687    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.1579   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.2884   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -0.1626    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    0.3599   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    1.2577   -1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.3445   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.0236   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.3367   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.7757   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.9441    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.9417    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.0038    0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    3.0703    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076   -1.1831   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562   -1.1298   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -2.1566   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.0086   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -1.9246   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.8136    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.7212    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -2.1100    3.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -3.3335    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -1.5058    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.0107   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -0.8713    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -0.4907   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    0.8810    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    1.3628   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.0700   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -0.3240   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.8078   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.0651   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    2.4371   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    1.7916    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    3.8882    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.8050    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    3.5139    0.9109 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  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  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      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.103   1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.199   2.073   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6    9                                                       
CONECT    6    5   14                                                       
CONECT    7    8   15                                                       
CONECT    8    7   17                                                       
CONECT    9    5   22                                                       
CONECT   10   14   16                                                       
CONECT   11   14   19                                                       
CONECT   12   15   18                                                       
CONECT   13    1   16   20                                                  
CONECT   14    6   10   11                                                  
CONECT   15    7   12   20                                                  
CONECT   16   10   13   21                                                  
CONECT   17    8   18   23                                                  
CONECT   18   12   17   24                                                  
CONECT   19   11   21   25                                                  
CONECT   20   13   15   26                                                  
CONECT   21   16   19   26                                                  
CONECT   22    9                                                            
CONECT   23    2   17                                                       
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0030333
HETATM    1  C1  UNL     1      -7.145  -1.221  -1.276  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.527  -0.144  -0.590  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.153  -0.124  -0.382  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.361  -1.156  -0.840  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.983  -1.118  -0.622  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.417  -0.074   0.038  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.990   0.037   0.304  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.396  -1.157   0.781  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.989  -0.935   0.648  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.109  -1.439   1.308  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.851  -2.371   2.334  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.962  -2.894   3.015  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.400  -1.069   1.001  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.617  -0.158  -0.004  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.953   0.288  -0.393  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.036  -0.163   0.206  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.354   0.360  -0.270  1.00  0.00           C  
HETATM   18  O4  UNL     1       7.186   1.258  -1.294  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.491   0.344  -0.664  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.206  -0.024  -0.359  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.137   0.337  -0.879  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.202   1.776  -1.330  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.251   0.944   0.482  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.598   0.942   0.288  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.365   2.004   0.766  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.766   3.070   1.443  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.908  -1.183  -2.354  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.256  -1.130  -1.110  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.750  -2.157  -0.823  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.778  -2.009  -1.372  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.357  -1.925  -0.979  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.775   0.814   1.080  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.576  -3.721   3.673  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.463  -2.110   3.629  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.719  -3.333   2.366  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.214  -1.506   1.561  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.048   1.011  -1.197  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.007  -0.871   1.000  1.00  0.00           H  
HETATM   39  H13 UNL     1       8.020  -0.491  -0.549  1.00  0.00           H  
HETATM   40  H14 UNL     1       7.894   0.881   0.568  1.00  0.00           H  
HETATM   41  H15 UNL     1       8.059   1.363  -1.775  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.709   1.070  -1.461  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.425  -0.324  -1.731  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.261   1.808  -2.347  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.257   2.065  -1.467  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.332   2.437  -0.618  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.813   1.792   1.014  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.538   3.888   1.510  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.406   2.805   2.464  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.904   3.514   0.911  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   23
CONECT    7    8   21   32
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12
CONECT   12   33   34   35
CONECT   13   14   14   36
CONECT   14   15   19
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   39   40
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22   43
CONECT   22   44   45   46
CONECT   23   24   24   47
CONECT   24   25
CONECT   25   26
CONECT   26   48   49   50
END

HMDB0030333
     RDKit          3D
Fragransol C
 50 52  0  0  0  0  0  0  0  0999 V2000
   -7.1450   -1.2214   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.1444   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.1243   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.1560   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.1180   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.0741    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.0370    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.1574    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -0.9353    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -1.4387    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.3708    2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -2.8938    3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.0687    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.1579   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.2884   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -0.1626    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    0.3599   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    1.2577   -1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.3445   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.0236   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.3367   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.7757   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.9441    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.9417    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.0038    0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    3.0703    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076   -1.1831   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562   -1.1298   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -2.1566   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.0086   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -1.9246   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.8136    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.7212    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -2.1100    3.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -3.3335    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -1.5058    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.0107   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -0.8713    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -0.4907   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    0.8810    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    1.3628   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.0700   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -0.3240   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.8078   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.0651   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    2.4371   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    1.7916    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    3.8882    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.8050    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    3.5139    0.9109 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  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₅

Average Molecular Weight

356.4123

Monoisotopic Molecular Weight

356.162373878

IUPAC Name

(2E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

Traditional Name

(2E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol

CAS Registry Number

114926-96-4

SMILES

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

InChI Identifier

InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+

InChI Key

JRYJEMVPVZEOPW-AATRIKPKSA-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
Dimethoxybenzene
O-dimethoxybenzene
Benzofuran
Coumaran
Methoxybenzene
Styrene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030333)

Cellular substructure

Membrane (HMDB: HMDB0030333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030333)

Source

Endogenous

Plant

Plant (HMDB: HMDB0030333)

Endogenous (HMDB: HMDB0030333)

Exogenous

Food

Food (HMDB: HMDB0030333)

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	5.38 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	0.0044 g/L	ALOGPS
logP	3.93	ALOGPS
logP	3.37	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.11 m³·mol⁻¹	ChemAxon
Polarizability	39.47 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]+	186.918	31661259
DarkChem	[M-H]-	185.735	31661259
DeepCCS	[M+H]+	186.075	30932474
DeepCCS	[M-H]-	183.717	30932474
DeepCCS	[M-2H]-	217.97	30932474
DeepCCS	[M+Na]+	193.197	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fragransol C	COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C=C1	4348.1	Standard polar	33892256
Fragransol C	COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C=C1	2899.2	Standard non polar	33892256
Fragransol C	COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C=C1	2969.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fragransol C,1TMS,isomer #1	COC1=CC=C(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2C)C=C1OC	3028.2	Semi standard non polar	33892256
Fragransol C,1TBDMS,isomer #1	COC1=CC=C(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2C)C=C1OC	3263.1	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rf-0019000000-9a1542ce175733fde6a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransol C GC-MS (1 TMS) - 70eV, Positive	splash10-03ki-8209500000-a2d037cc99e1ca489a1d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransol C 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 C 10V, Positive-QTOF	splash10-052r-0009000000-8ba92072a1aaf0d5bae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 20V, Positive-QTOF	splash10-052r-1419000000-e936fbe867ff7356768b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 40V, Positive-QTOF	splash10-05a9-1901000000-4fadf0937fb83b2f71d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 10V, Negative-QTOF	splash10-0a4i-0009000000-f45c0b6a062cba1f5c59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 20V, Negative-QTOF	splash10-0a4r-0019000000-8b93ea1a223db20636be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 40V, Negative-QTOF	splash10-0a59-3596000000-299a37ebde1765c40b65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 10V, Positive-QTOF	splash10-0a4r-0009000000-9e72799bd9002b582398	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 20V, Positive-QTOF	splash10-0pdr-0229000000-733c20d8c049b15913af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 40V, Positive-QTOF	splash10-0nta-0498000000-e7f2f2e47fe51c0b8e5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 10V, Negative-QTOF	splash10-0a4i-0009000000-21c84cb6556ed62caab3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 20V, Negative-QTOF	splash10-08fr-0019000000-8d28c881d3ca4612a6e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransol C 40V, Negative-QTOF	splash10-0zfr-0149000000-42e0541cd33b10d117d4	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

FDB002176

KNApSAcK ID

C00024156

Chemspider ID

35013178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14018335

PDB ID

Not Available

ChEBI ID

175581

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819111

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 C (HMDB0030333)

MOL for HMDB0030333 (Fragransol C)

3D MOL for HMDB0030333 (Fragransol C)

3D SDF for HMDB0030333 (Fragransol C)

3D-SDF for HMDB0030333 (Fragransol C)

PDB for HMDB0030333 (Fragransol C)

3D PDB for HMDB0030333 (Fragransol C)

SMILES for HMDB0030333 (Fragransol C)

INCHI for HMDB0030333 (Fragransol C)

Structure for HMDB0030333 (Fragransol C)

3D Structure for HMDB0030333 (Fragransol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra