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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:07 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030799

Secondary Accession Numbers

HMDB30799

Metabolite Identification

Common Name

5-Deoxymyricanone

Description

5-Deoxymyricanone belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Based on a literature review very few articles have been published on 5-Deoxymyricanone.

Structure

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

HMDB0030799
     RDKit          3D
5-Deoxymyricanone
 49 51  0  0  0  0  0  0  0  0999 V2000
    0.3009    1.0891   -4.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    0.0467   -4.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.2491   -2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.4717   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.1096   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.0295   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -1.6495   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -1.2958   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.8821   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.8881   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.3628    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.5458    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -2.0624    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.4508    2.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -4.2875    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -3.7439    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -4.5659   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.1137    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.3569    4.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.9269    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    1.5319    2.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.4802    3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    0.9327    2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    1.6966    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.0112   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.8736   -5.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1499   -5.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.0551   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.3543   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.3503    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -3.5289   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.4398   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.5194   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.4647    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.8980    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -5.3631    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.4844   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.4246    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.6943    4.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -0.0472    5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.0131    3.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.2157    4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    2.5746    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.1311    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.0129    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.8819    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    2.6813    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.4411   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.7877   -1.2314 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 16 11  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061305302D          

 25 27  0  0  0  0            999 V2000
   -1.2169    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030799

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3

> <INCHI_KEY>
UCIYWYZLILBGOL-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.817743496845154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.608305800666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.95916932949684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601027189204051

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
98.02809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030799
     RDKit          3D
5-Deoxymyricanone
 49 51  0  0  0  0  0  0  0  0999 V2000
    0.3009    1.0891   -4.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    0.0467   -4.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.2491   -2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.4717   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.1096   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.0295   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -1.6495   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -1.2958   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.8821   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.8881   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.3628    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.5458    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -2.0624    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.4508    2.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -4.2875    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -3.7439    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -4.5659   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.1137    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.3569    4.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.9269    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    1.5319    2.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.4802    3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    0.9327    2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    1.6966    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.0112   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.8736   -5.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1499   -5.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.0551   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.3543   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.3503    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -3.5289   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.4398   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.5194   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.4647    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.8980    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -5.3631    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.4844   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.4246    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.6943    4.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -0.0472    5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.0131    3.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.2157    4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    2.5746    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.1311    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.0129    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.8819    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    2.6813    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.4411   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.7877   -1.2314 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 16 11  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 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  O   UNK     0      -2.272   4.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.272   2.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.605   1.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.605   0.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.272  -0.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.873  -2.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.132  -1.970   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.145  -4.571   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.199  -3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.585  -0.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   0.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152   1.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.063   4.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.063   2.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.729   1.703   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.938   4.783   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.938   6.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.063   7.093   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.729   6.323   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.729   4.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.396   4.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.396   2.473   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.938   1.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.938   0.163   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.736  -2.415   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    7    8   25                                                  
CONECT   10   11   25                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   14   20                                                       
CONECT   14   12   13   15                                                  
CONECT   15   14   22                                                       
CONECT   16   17   21                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   13   19   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   15   21   23                                                  
CONECT   23    2   22   24                                                  
CONECT   24    5   23                                                       
CONECT   25    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0030799
HETATM    1  C1  UNL     1       0.301   1.089  -4.839  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.807   0.047  -4.018  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.115  -0.249  -2.870  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.999   0.472  -2.405  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.639   0.110  -1.212  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.201  -1.030  -0.547  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.015  -1.649  -0.879  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.636  -1.296  -2.081  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.838  -1.882  -2.404  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.636  -2.888  -3.395  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.664  -2.363   0.229  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.063  -1.546   1.309  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.360  -2.062   2.568  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.426  -3.451   2.704  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.138  -4.288   1.614  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.727  -3.744   0.392  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.332  -4.566  -0.626  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.519  -1.114   3.735  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.217  -0.357   4.067  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.010   0.927   3.266  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.912   1.532   2.719  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.431   1.480   3.217  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.253   0.933   2.047  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.029   1.697   0.725  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.643   1.011  -0.525  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.720   0.874  -5.171  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.934   1.150  -5.729  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.356   2.055  -4.326  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.351   1.354  -2.929  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.705  -1.350   0.360  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.777  -3.529  -3.169  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.519  -2.440  -4.386  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.530  -3.519  -3.415  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.049  -0.465   1.166  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.682  -3.898   3.662  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.189  -5.363   1.755  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.507  -5.484  -0.367  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.347  -0.425   3.530  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.812  -1.694   4.619  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.248  -0.047   5.118  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.651  -1.013   3.937  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.916   1.216   4.164  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.382   2.575   3.191  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.041  -0.131   1.942  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.317   1.013   2.301  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.959   1.882   0.570  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.501   2.681   0.836  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.541   0.441  -0.262  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.961   1.788  -1.231  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   25
CONECT    6    7   30
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   31   32   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   37
CONECT   18   19   38   39
CONECT   19   20   40   41
CONECT   20   21   21   22
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   25   46   47
CONECT   25   48   49
END

HMDB0030799
     RDKit          3D
5-Deoxymyricanone
 49 51  0  0  0  0  0  0  0  0999 V2000
    0.3009    1.0891   -4.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    0.0467   -4.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.2491   -2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.4717   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.1096   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.0295   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -1.6495   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -1.2958   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.8821   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.8881   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.3628    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.5458    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -2.0624    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.4508    2.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -4.2875    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -3.7439    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -4.5659   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.1137    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.3569    4.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.9269    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    1.5319    2.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.4802    3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    0.9327    2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    1.6966    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.0112   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.8736   -5.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1499   -5.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.0551   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.3543   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.3503    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -3.5289   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.4398   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.5194   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.4647    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.8980    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -5.3631    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.4844   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.4246    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.6943    4.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -0.0472    5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.0131    3.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.2157    4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    2.5746    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.1311    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.0129    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.8819    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    2.6813    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.4411   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.7877   -1.2314 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 16 11  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₄

Average Molecular Weight

340.4129

Monoisotopic Molecular Weight

340.167459256

IUPAC Name

3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

Traditional Name

3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

CAS Registry Number

110007-10-8

SMILES

COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1

InChI Identifier

InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3

InChI Key

UCIYWYZLILBGOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Cyclic ketone
Ketone
Ether
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: HMDB0030799)
Cell membrane (HMDB: HMDB0030799)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030799)

Source

Endogenous

Endogenous (HMDB: HMDB0030799)

Plant

Plant (HMDB: HMDB0030799)

Exogenous

Food

Food (HMDB: HMDB0030799)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030799)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.005 g/L	ALOGPS
logP	4.34	ALOGPS
logP	4.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.03 m³·mol⁻¹	ChemAxon
Polarizability	36.82 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.858	31661259
DarkChem	[M-H]-	181.1	31661259
DeepCCS	[M+H]+	188.719	30932474
DeepCCS	[M-H]-	186.361	30932474
DeepCCS	[M-2H]-	220.428	30932474
DeepCCS	[M+Na]+	195.655	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.7	32859911
AllCCS	[M+NH4]+	185.6	32859911
AllCCS	[M+Na]+	186.4	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.59 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8071 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2473.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	349.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	730.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	673.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1442.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	582.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1577.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	285.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxymyricanone	COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1	3892.5	Standard polar	33892256
5-Deoxymyricanone	COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1	2895.0	Standard non polar	33892256
5-Deoxymyricanone	COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1	2920.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxymyricanone,1TMS,isomer #1	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C)CCC(=O)CCCC2	3007.7	Semi standard non polar	33892256
5-Deoxymyricanone,1TMS,isomer #2	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O)CCC(O[Si](C)(C)C)=CCCC2	3016.9	Semi standard non polar	33892256
5-Deoxymyricanone,1TMS,isomer #3	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O)CC=C(O[Si](C)(C)C)CCCC2	3014.8	Semi standard non polar	33892256
5-Deoxymyricanone,2TMS,isomer #1	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C)CCC(O[Si](C)(C)C)=CCCC2	2956.0	Semi standard non polar	33892256
5-Deoxymyricanone,2TMS,isomer #1	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C)CCC(O[Si](C)(C)C)=CCCC2	2898.9	Standard non polar	33892256
5-Deoxymyricanone,2TMS,isomer #2	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C)CC=C(O[Si](C)(C)C)CCCC2	2973.9	Semi standard non polar	33892256
5-Deoxymyricanone,2TMS,isomer #2	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C)CC=C(O[Si](C)(C)C)CCCC2	2884.9	Standard non polar	33892256
5-Deoxymyricanone,1TBDMS,isomer #1	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CCC(=O)CCCC2	3240.6	Semi standard non polar	33892256
5-Deoxymyricanone,1TBDMS,isomer #2	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O)CCC(O[Si](C)(C)C(C)(C)C)=CCCC2	3272.7	Semi standard non polar	33892256
5-Deoxymyricanone,1TBDMS,isomer #3	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O)CC=C(O[Si](C)(C)C(C)(C)C)CCCC2	3277.9	Semi standard non polar	33892256
5-Deoxymyricanone,2TBDMS,isomer #1	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)=CCCC2	3420.7	Semi standard non polar	33892256
5-Deoxymyricanone,2TBDMS,isomer #1	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)=CCCC2	3288.5	Standard non polar	33892256
5-Deoxymyricanone,2TBDMS,isomer #2	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC=C(O[Si](C)(C)C(C)(C)C)CCCC2	3442.7	Semi standard non polar	33892256
5-Deoxymyricanone,2TBDMS,isomer #2	COC1=CC2=CC(=C1OC)C1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC=C(O[Si](C)(C)C(C)(C)C)CCCC2	3257.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxymyricanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0079000000-4900091edd2e912c57ec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxymyricanone GC-MS (1 TMS) - 70eV, Positive	splash10-006t-2009000000-898c8c1c10d610cad58a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxymyricanone 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 - 5-Deoxymyricanone 10V, Positive-QTOF	splash10-0006-0009000000-913748d90cf816c0038e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 20V, Positive-QTOF	splash10-006x-2179000000-933170d4386e995b258e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 40V, Positive-QTOF	splash10-0292-2392000000-bb9bf2ec202f22633980	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 10V, Negative-QTOF	splash10-000i-0009000000-7ab2f31513526cd86d4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 20V, Negative-QTOF	splash10-000i-0009000000-43c6f54a933c89a959f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 40V, Negative-QTOF	splash10-0006-6094000000-b85d7be453cd6f202686	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 10V, Negative-QTOF	splash10-000i-0009000000-7b9c90db07ee316cee16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 20V, Negative-QTOF	splash10-000i-0029000000-3ac8c53be5af70773799	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 40V, Negative-QTOF	splash10-004i-0091000000-716f6a13b1ead4f8537d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 10V, Positive-QTOF	splash10-00dl-0009000000-b245455e2e6efd9c15fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 20V, Positive-QTOF	splash10-00dl-0009000000-25c29361084cc324f2ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxymyricanone 40V, Positive-QTOF	splash10-0a74-0094000000-3a666db3ed043b690673	2021-09-23	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

FDB002740

KNApSAcK ID

Not Available

Chemspider ID

10273166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21637794

PDB ID

Not Available

ChEBI ID

172562

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

5-Deoxymyricanone → 6-({16,17-dimethoxy-9-oxotricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 5-Deoxymyricanone (HMDB0030799)

MOL for HMDB0030799 (5-Deoxymyricanone)

3D MOL for HMDB0030799 (5-Deoxymyricanone)

3D SDF for HMDB0030799 (5-Deoxymyricanone)

3D-SDF for HMDB0030799 (5-Deoxymyricanone)

PDB for HMDB0030799 (5-Deoxymyricanone)

3D PDB for HMDB0030799 (5-Deoxymyricanone)

SMILES for HMDB0030799 (5-Deoxymyricanone)

INCHI for HMDB0030799 (5-Deoxymyricanone)

Structure for HMDB0030799 (5-Deoxymyricanone)

3D Structure for HMDB0030799 (5-Deoxymyricanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions