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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:18:45 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040736

Secondary Accession Numbers

HMDB40736

Metabolite Identification

Common Name

Flavidulol D

Description

Flavidulol D belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Flavidulol D has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make flavidulol D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Flavidulol D.

Structure

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

  Mrv0541 05061312052D          

 38 39  0  0  0  0            999 V2000
   -0.7191   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7104   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   12.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   12.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544   12.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7125   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   14.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   15.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   13.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   13.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   12.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   15.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993   15.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   14.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 30 28  1  0  0  0  0
 31 25  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  2  0  0  0  0
 33 26  2  0  0  0  0
 33 31  1  0  0  0  0
 34 27  2  0  0  0  0
 34 32  1  0  0  0  0
 35 23  1  0  0  0  0
 36 35  2  0  0  0  0
 37  4  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
M  END

HMDB0040736
     RDKit          3D
Flavidulol D
 94 95  0  0  0  0  0  0  0  0999 V2000
   -8.1439   -4.6341   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624   -4.3082   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -2.8105   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.2167   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423   -0.7058   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886   -0.2140    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    1.2674    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    1.7794    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    1.1227    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.6767    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    1.0919    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    1.3542    2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    2.8157    3.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    3.5800    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.0406    3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    3.7911    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    3.7163    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.3348    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    1.3284    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1397   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.9056   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.0624   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -1.1696   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -1.5333   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -2.8063   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -3.6323   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.6982   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.5468   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    1.5368   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.9490   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    3.4275   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    1.1101    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -0.3309    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.8482   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -2.2336   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -3.4323   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -2.4000   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.2356   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -4.9564   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7823   -3.7066   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116   -5.4201   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -4.7039   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970   -4.7755   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -2.6000   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -2.3790   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.5994    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7122   -2.4950   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881   -0.4280   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462   -0.2935   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6131    1.4781    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    1.5815   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7392    0.8720    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5863    2.8961    4.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    3.5314    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    4.6472    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.9632    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.2242    4.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    4.8399    3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.3852    3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.3942    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    4.1998    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9923   -3.3273    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281   -3.5216   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -3.4276   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -1.6601   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.4911   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 37 92  1  0
 38 93  1  0
 38 94  1  0
M  END

  Mrv0541 05061312052D          

 38 39  0  0  0  0            999 V2000
   -0.7191   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7104   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   12.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   12.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544   12.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7125   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   14.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   15.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   13.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   13.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   12.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   15.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993   15.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   14.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 30 28  1  0  0  0  0
 31 25  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  2  0  0  0  0
 33 26  2  0  0  0  0
 33 31  1  0  0  0  0
 34 27  2  0  0  0  0
 34 32  1  0  0  0  0
 35 23  1  0  0  0  0
 36 35  2  0  0  0  0
 37  4  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040736

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-

> <INCHI_KEY>
KEQNDOBNCIQHAL-QFMQDTALSA-N

> <FORMULA>
C35H56O3

> <MOLECULAR_WEIGHT>
524.8173

> <EXACT_MASS>
524.422945658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5303002876054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
11.785309442666668

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826745347663255

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
163.9789

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040736
     RDKit          3D
Flavidulol D
 94 95  0  0  0  0  0  0  0  0999 V2000
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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      -1.342  26.661   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.193  24.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.692  22.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.332  28.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.009  27.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.325  26.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.659  27.431   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.992  26.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.326  27.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.660  26.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.993  27.431   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.327  26.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.661  27.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.994  26.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.328  27.431   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.662  26.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.996  27.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.329  26.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.663  27.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.701  22.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.035  23.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.170  22.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.997  26.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341  26.239   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.197  27.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.331  29.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.998  28.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.705  25.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.661  24.733   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.025  23.747   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.665  27.431   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.331  26.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.665  28.971   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.998  27.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.330  27.431   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.330  28.971   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      27.999  29.741   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.664  26.661   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   37                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   23                                                       
CONECT   20   21   22                                                       
CONECT   21   20   29                                                       
CONECT   22   20   30                                                       
CONECT   23   19   35                                                       
CONECT   24   25   29                                                       
CONECT   25   24   31                                                       
CONECT   26   27   33                                                       
CONECT   27   26   34                                                       
CONECT   28   30   32                                                       
CONECT   29    2   21   24                                                  
CONECT   30    3   22   28                                                  
CONECT   31   25   32   33                                                  
CONECT   32   28   31   34                                                  
CONECT   33   26   31   37                                                  
CONECT   34   27   32   38                                                  
CONECT   35   23   36   38                                                  
CONECT   36   35                                                            
CONECT   37    4   33                                                       
CONECT   38   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0040736
HETATM    1  C1  UNL     1      -8.144  -4.634  -1.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.762  -4.308  -1.908  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.582  -2.811  -1.962  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.720  -2.217  -0.569  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.542  -0.706  -0.613  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.689  -0.214   0.798  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.540   1.267   0.955  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.198   1.779   0.497  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.075   1.123   1.299  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.769   1.677   0.791  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.584   1.092   1.507  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.598   1.354   2.992  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.602   2.816   3.318  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.431   3.580   2.793  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.850   3.041   3.356  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.052   3.791   2.848  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.192   3.716   1.352  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.372   2.335   0.850  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.482   1.328   1.570  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.421   2.140  -0.516  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.584   0.906  -1.117  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.485   0.062  -1.097  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.591  -1.170  -1.678  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.784  -1.533  -2.264  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.841  -2.806  -2.846  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.703  -3.632  -2.804  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.897  -0.698  -2.293  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.780   0.547  -1.703  1.00  0.00           C  
HETATM   29  C26 UNL     1       4.869   1.537  -1.692  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.423   1.949  -0.418  1.00  0.00           C  
HETATM   31  C28 UNL     1       5.496   3.428  -0.020  1.00  0.00           C  
HETATM   32  C29 UNL     1       5.901   1.110   0.470  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.923  -0.331   0.264  1.00  0.00           C  
HETATM   34  C31 UNL     1       6.861  -0.848  -0.779  1.00  0.00           C  
HETATM   35  C32 UNL     1       6.500  -2.234  -1.201  1.00  0.00           C  
HETATM   36  C33 UNL     1       7.074  -3.432  -0.479  1.00  0.00           C  
HETATM   37  C34 UNL     1       5.672  -2.400  -2.219  1.00  0.00           C  
HETATM   38  C35 UNL     1       5.098  -1.236  -2.944  1.00  0.00           C  
HETATM   39  H1  UNL     1      -8.104  -4.956  -0.308  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.782  -3.707  -1.440  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.612  -5.420  -1.972  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.705  -4.704  -2.937  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.997  -4.775  -1.261  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.593  -2.600  -2.394  1.00  0.00           H  
HETATM   45  H7  UNL     1      -7.369  -2.379  -2.609  1.00  0.00           H  
HETATM   46  H8  UNL     1      -5.921  -2.599   0.088  1.00  0.00           H  
HETATM   47  H9  UNL     1      -7.712  -2.495  -0.179  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.588  -0.428  -1.070  1.00  0.00           H  
HETATM   49  H11 UNL     1      -7.346  -0.294  -1.234  1.00  0.00           H  
HETATM   50  H12 UNL     1      -7.711  -0.476   1.162  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.985  -0.722   1.493  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.375   1.829   0.495  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.613   1.478   2.054  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.996   1.582  -0.559  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.171   2.872   0.643  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.210   1.268   2.378  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.055   0.031   1.103  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.653   1.446  -0.282  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.751   2.791   0.865  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.655   1.497   1.073  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.623  -0.010   1.361  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.739   0.872   3.458  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.515   0.922   3.463  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.577   3.274   3.014  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.586   2.896   4.431  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.385   3.531   1.672  1.00  0.00           H  
HETATM   67  H29 UNL     1      -0.583   4.647   3.039  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.952   1.963   3.186  1.00  0.00           H  
HETATM   69  H31 UNL     1       0.814   3.224   4.459  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.947   4.840   3.187  1.00  0.00           H  
HETATM   71  H33 UNL     1       2.965   3.385   3.323  1.00  0.00           H  
HETATM   72  H34 UNL     1       3.050   4.394   1.103  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.323   4.200   0.829  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.544   0.327  -0.645  1.00  0.00           H  
HETATM   75  H37 UNL     1       0.724  -1.842  -1.665  1.00  0.00           H  
HETATM   76  H38 UNL     1       0.890  -3.293  -3.450  1.00  0.00           H  
HETATM   77  H39 UNL     1       1.355  -3.819  -1.764  1.00  0.00           H  
HETATM   78  H40 UNL     1       2.018  -4.645  -3.180  1.00  0.00           H  
HETATM   79  H41 UNL     1       4.356   2.489  -2.106  1.00  0.00           H  
HETATM   80  H42 UNL     1       5.605   1.379  -2.514  1.00  0.00           H  
HETATM   81  H43 UNL     1       4.721   3.992  -0.602  1.00  0.00           H  
HETATM   82  H44 UNL     1       6.470   3.864  -0.296  1.00  0.00           H  
HETATM   83  H45 UNL     1       5.374   3.504   1.069  1.00  0.00           H  
HETATM   84  H46 UNL     1       6.307   1.542   1.425  1.00  0.00           H  
HETATM   85  H47 UNL     1       4.921  -0.834   0.283  1.00  0.00           H  
HETATM   86  H48 UNL     1       6.351  -0.764   1.245  1.00  0.00           H  
HETATM   87  H49 UNL     1       7.048  -0.205  -1.635  1.00  0.00           H  
HETATM   88  H50 UNL     1       7.901  -0.964  -0.319  1.00  0.00           H  
HETATM   89  H51 UNL     1       6.526  -4.331  -0.778  1.00  0.00           H  
HETATM   90  H52 UNL     1       6.992  -3.327   0.609  1.00  0.00           H  
HETATM   91  H53 UNL     1       8.128  -3.522  -0.822  1.00  0.00           H  
HETATM   92  H54 UNL     1       5.444  -3.428  -2.484  1.00  0.00           H  
HETATM   93  H55 UNL     1       4.729  -1.660  -3.930  1.00  0.00           H  
HETATM   94  H56 UNL     1       5.846  -0.491  -3.249  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   74
CONECT   23   24   24   75
CONECT   24   25   27
CONECT   25   26
CONECT   26   76   77   78
CONECT   27   28   28   38
CONECT   28   29
CONECT   29   30   79   80
CONECT   30   31   32   32
CONECT   31   81   82   83
CONECT   32   33   84
CONECT   33   34   85   86
CONECT   34   35   87   88
CONECT   35   36   37   37
CONECT   36   89   90   91
CONECT   37   38   92
CONECT   38   93   94
END

HMDB0040736
     RDKit          3D
Flavidulol D
 94 95  0  0  0  0  0  0  0  0999 V2000
   -8.1439   -4.6341   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624   -4.3082   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -2.8105   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.2167   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423   -0.7058   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886   -0.2140    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    1.2674    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    1.7794    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    1.1227    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.6767    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    1.0919    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    1.3542    2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    2.8157    3.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    3.5800    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.0406    3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    3.7911    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    3.7163    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.3348    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    1.3284    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1397   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.9056   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.0624   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -1.1696   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -1.5333   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -2.8063   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -3.6323   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.6982   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.5468   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    1.5368   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.9490   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    3.4275   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    1.1101    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -0.3309    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.8482   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -2.2336   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -3.4323   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -2.4000   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.2356   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -4.9564   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7823   -3.7066   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116   -5.4201   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -4.7039   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970   -4.7755   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -2.6000   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -2.3790   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.5994    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7122   -2.4950   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881   -0.4280   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462   -0.2935   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -0.4762    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851   -0.7216    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3755    1.8288    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6131    1.4781    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    1.5815   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    2.8717    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.2678    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.0306    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    1.4455   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    2.7909    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    1.4970    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -0.0097    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.8720    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    0.9219    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    3.2742    3.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.8961    4.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    3.5314    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9517    1.9632    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.2242    4.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    4.8399    3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.3852    3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.3942    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    4.1998    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    0.3270   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.8420   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -3.2927   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -3.8191   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -4.6447   -3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7207    3.9919   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    3.8638   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738    3.5044    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    1.5415    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.8338    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -0.7637    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -0.2052   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009   -0.9638   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -4.3305   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923   -3.3273    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281   -3.5216   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -3.4276   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -1.6601   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.4911   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoic acid	HMDB

Chemical Formula

C₃₅H₅₆O₃

Average Molecular Weight

524.8173

Monoisotopic Molecular Weight

524.422945658

IUPAC Name

4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

Traditional Name

4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

CAS Registry Number

156980-40-4

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2

InChI Identifier

InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-

InChI Key

KEQNDOBNCIQHAL-QFMQDTALSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040736)
Cell membrane (HMDB: HMDB0040736)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040736)

Source

Exogenous

Exogenous (HMDB: HMDB0040736)

Food

Food (HMDB: HMDB0040736)

Plant (HMDB: HMDB0040736)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0040736)

Biological role

Nutrient (HMDB: HMDB0040736)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	40 - 41 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.3e-10 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	1.3e-05 g/L	ALOGPS
logP	10.05	ALOGPS
logP	11.79	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	163.98 m³·mol⁻¹	ChemAxon
Polarizability	66.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	234.418	31661259
DarkChem	[M-H]-	234.532	31661259
DeepCCS	[M+H]+	236.677	30932474
DeepCCS	[M-H]-	234.319	30932474
DeepCCS	[M-2H]-	268.041	30932474
DeepCCS	[M+Na]+	244.208	30932474
AllCCS	[M+H]+	234.0	32859911
AllCCS	[M+H-H2O]+	232.8	32859911
AllCCS	[M+NH4]+	235.1	32859911
AllCCS	[M+Na]+	235.4	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	226.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol D	CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2	4464.7	Standard polar	33892256
Flavidulol D	CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2	3832.2	Standard non polar	33892256
Flavidulol D	CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2	3776.4	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 - Flavidulol D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3392010000-812f2d33972ddaabdbb5	2017-09-01	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 - Flavidulol D 10V, Positive-QTOF	splash10-004i-0090060000-449492f01bc626868abe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 20V, Positive-QTOF	splash10-054o-0190000000-bf552c9b6f4a03c824a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 40V, Positive-QTOF	splash10-0adl-1390100000-a0cd7641d05afe62feb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 10V, Negative-QTOF	splash10-00di-0060090000-6a4a21894773012e4acf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 20V, Negative-QTOF	splash10-0ab9-0090020000-cd728782e4f578994f3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 40V, Negative-QTOF	splash10-0006-1090000000-b08f88c8ab8be0c56322	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 10V, Negative-QTOF	splash10-00di-0000090000-6e51648d4170fc7c0d68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 20V, Negative-QTOF	splash10-00di-0090080000-d72d2654306fae4a6367	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 40V, Negative-QTOF	splash10-054o-0190100000-94a8095fc0be6b2625fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 10V, Positive-QTOF	splash10-004i-0010090000-fd5690caed87d8aa8528	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 20V, Positive-QTOF	splash10-056s-2564290000-e3565b334d06ff5d7d96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol D 40V, Positive-QTOF	splash10-053v-9863400000-c504c9d6cfe1d482234e	2021-09-22	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

FDB020546

KNApSAcK ID

Not Available

Chemspider ID

30777502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752918

PDB ID

Not Available

ChEBI ID

171915

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885911

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 Flavidulol D (HMDB0040736)

MOL for HMDB0040736 (Flavidulol D)

3D MOL for HMDB0040736 (Flavidulol D)

3D SDF for HMDB0040736 (Flavidulol D)

3D-SDF for HMDB0040736 (Flavidulol D)

PDB for HMDB0040736 (Flavidulol D)

3D PDB for HMDB0040736 (Flavidulol D)

SMILES for HMDB0040736 (Flavidulol D)

INCHI for HMDB0040736 (Flavidulol D)

Structure for HMDB0040736 (Flavidulol D)

3D Structure for HMDB0040736 (Flavidulol D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra