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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:44 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040566

Secondary Accession Numbers

HMDB40566

Metabolite Identification

Common Name

[6]-Gingerdiol 3-acetate

Description

[6]-Gingerdiol 3-acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on [6]-Gingerdiol 3-acetate.

Structure

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

HMDB0040566
     RDKit          3D
[6]-Gingerdiol 3-acetate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.8191    2.3998    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    1.4160    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.2639   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.7732   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.5795    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -1.0824   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -1.2086   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.2113    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.8639   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -0.0503    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.7851   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.1562    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.4178    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.2393    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    1.1583    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    1.8328    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    1.4305   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    2.3601   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    2.6249   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.7702   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -2.2011    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -3.2745   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -4.6270   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -3.0568   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    2.1858    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    2.2682    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    3.4342    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    1.8270    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    0.4563    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    0.5119   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    2.2082   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.4891   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.7209   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.5251    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -1.2866   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -2.1105    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -1.9999   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.0451    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.7748   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.8287   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    0.9206   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.1207    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -1.8370    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.8625   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.1451    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.0262    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    1.6467    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    3.1755   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.7030   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    3.2430   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    1.0133   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -5.3926   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -4.5278    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -4.9190    0.2664 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END


  Mrv0541 05061311572D          

 24 24  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040566

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3

> <INCHI_KEY>
OEGIGAPIFHYJOL-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52547669546345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.621442953333334

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.176618890124264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.946170128370674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721548014884151

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
93.39919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040566
     RDKit          3D
[6]-Gingerdiol 3-acetate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.8191    2.3998    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    1.4160    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.2639   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.7732   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.5795    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -1.0824   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -1.2086   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.2113    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.8639   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -0.0503    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.7851   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.1562    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.4178    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.2393    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    1.1583    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    1.8328    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    1.4305   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    2.3601   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    2.6249   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.7702   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -2.2011    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -3.2745   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -4.6270   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -3.0568   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    2.1858    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    2.2682    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    3.4342    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    1.8270    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    0.4563    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    0.5119   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    2.2082   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.4891   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.7209   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.5251    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -1.2866   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -2.1105    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -1.9999   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.0451    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.7748   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.8287   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    0.9206   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.1207    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -1.8370    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.8625   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.1451    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.0262    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    1.6467    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    3.1755   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.7030   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    3.2430   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    1.0133   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -5.3926   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -4.5278    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -4.9190    0.2664 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   23                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   16                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   17                                                       
CONECT   11    9   18                                                       
CONECT   12   15   19                                                       
CONECT   13   16   17                                                       
CONECT   14    2   20   24                                                  
CONECT   15    8    9   12                                                  
CONECT   16    7   13   21                                                  
CONECT   17   10   13   24                                                  
CONECT   18   11   19   22                                                  
CONECT   19   12   18   23                                                  
CONECT   20   14                                                            
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23    3   19                                                       
CONECT   24   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0040566
HETATM    1  C1  UNL     1      -4.819   2.400   1.847  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.776   1.416   1.216  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.553   1.264  -0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.169   0.773  -0.601  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.902  -0.580   0.022  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.533  -1.082  -0.305  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.388  -1.209  -1.679  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.424  -0.211   0.232  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.123  -0.864  -0.187  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.078  -0.050   0.313  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.305  -0.785  -0.158  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.566  -0.156   0.226  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.253  -0.418   1.391  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.439   0.239   1.648  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.976   1.158   0.783  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.175   1.833   1.028  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.292   1.431  -0.394  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.831   2.360  -1.274  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.119   2.625  -2.469  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.110   0.770  -0.642  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.034  -2.201   0.212  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.090  -3.275  -0.664  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.170  -4.627  -0.052  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.127  -3.057  -1.892  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.764   2.186   1.613  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.920   2.268   2.954  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.037   3.434   1.534  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.805   1.827   1.344  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.767   0.456   1.768  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.267   0.512  -0.636  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.771   2.208  -0.757  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.386   1.489  -0.266  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.105   0.721  -1.708  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.107  -0.525   1.104  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.623  -1.287  -0.470  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.450  -2.110   0.147  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.874  -2.000  -2.042  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.499  -0.045   1.308  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.480   0.775  -0.310  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.076  -0.829  -1.295  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.011   0.921  -0.221  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.048   0.121   1.386  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.325  -1.837   0.210  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.257  -0.862  -1.266  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.813  -1.145   2.058  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.976   0.026   2.571  1.00  0.00           H  
HETATM   47  H23 UNL     1       7.688   1.647   1.882  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.178   3.176  -2.298  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.870   1.703  -3.024  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.774   3.243  -3.118  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.600   1.013  -1.584  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.555  -5.393  -0.744  1.00  0.00           H  
HETATM   53  H29 UNL     1       0.872  -4.528   0.816  1.00  0.00           H  
HETATM   54  H30 UNL     1      -0.846  -4.919   0.266  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9   38   39
CONECT    9   10   21   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   13   20
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   48   49   50
CONECT   20   51
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   52   53   54
END

HMDB0040566
     RDKit          3D
[6]-Gingerdiol 3-acetate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.8191    2.3998    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    1.4160    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.2639   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.7732   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.5795    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -1.0824   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -1.2086   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.2113    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.8639   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -0.0503    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.7851   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.1562    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.4178    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.2393    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    1.1583    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    1.8328    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    1.4305   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    2.3601   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    2.6249   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.7702   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -2.2011    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -3.2745   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -4.6270   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -3.0568   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    2.1858    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    2.2682    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    3.4342    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    1.8270    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    0.4563    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    0.5119   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    2.2082   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.4891   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.7209   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.5251    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -1.2866   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -2.1105    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -1.9999   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.0451    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.7748   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.8287   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    0.9206   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.1207    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -1.8370    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.8625   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.1451    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.0262    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    1.6467    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    3.1755   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.7030   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    3.2430   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    1.0133   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -5.3926   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -4.5278    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -4.9190    0.2664 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6]-Gingerdiol 3-acetic acid	Generator
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetic acid	HMDB

Chemical Formula

C₁₉H₃₀O₅

Average Molecular Weight

338.4385

Monoisotopic Molecular Weight

338.20932407

IUPAC Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

Traditional Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

CAS Registry Number

143519-17-9

SMILES

CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O

InChI Identifier

InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3

InChI Key

OEGIGAPIFHYJOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040566)

Biofluid or Excreta

Urine (HMDB: HMDB0040566)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040566)

Source

Endogenous

Endogenous (HMDB: HMDB0040566)

Plant

Plant (HMDB: HMDB0040566)

Animal

Animal (HMDB: HMDB0040566)

Exogenous

Food

Food (HMDB: HMDB0040566)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040566)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040566)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040566)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040566)

Nutrient

Nutrient (HMDB: HMDB0040566)

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	0.038 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.4 m³·mol⁻¹	ChemAxon
Polarizability	38.53 Å³	ChemAxon
Number of Rings	1	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]+	185.441	31661259
DarkChem	[M-H]-	185.263	31661259
DeepCCS	[M+H]+	185.744	30932474
DeepCCS	[M-H]-	183.386	30932474
DeepCCS	[M-2H]-	216.389	30932474
DeepCCS	[M+Na]+	192.079	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 3-acetate	CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O	4072.8	Standard polar	33892256
[6]-Gingerdiol 3-acetate	CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O	2531.2	Standard non polar	33892256
[6]-Gingerdiol 3-acetate	CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O	2500.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 3-acetate,1TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)OC(C)=O)O[Si](C)(C)C	2485.2	Semi standard non polar	33892256
[6]-Gingerdiol 3-acetate,1TMS,isomer #2	CCCCCC(O)CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC(C)=O	2532.6	Semi standard non polar	33892256
[6]-Gingerdiol 3-acetate,2TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC(C)=O)O[Si](C)(C)C	2521.9	Semi standard non polar	33892256
[6]-Gingerdiol 3-acetate,1TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)OC(C)=O)O[Si](C)(C)C(C)(C)C	2714.9	Semi standard non polar	33892256
[6]-Gingerdiol 3-acetate,1TBDMS,isomer #2	CCCCCC(O)CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC(C)=O	2769.4	Semi standard non polar	33892256
[6]-Gingerdiol 3-acetate,2TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC(C)=O)O[Si](C)(C)C(C)(C)C	2986.0	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 - [6]-Gingerdiol 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8942000000-c1479bfea122d0304f0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 3-acetate GC-MS (2 TMS) - 70eV, Positive	splash10-0abc-9160600000-bd4c51f479c3ce59cd00	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 3-acetate 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 - [6]-Gingerdiol 3-acetate 10V, Positive-QTOF	splash10-00dr-1159000000-fae5cda16bd432ea8dea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 20V, Positive-QTOF	splash10-00bi-8793000000-dfba1156f31aec18b5c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 40V, Positive-QTOF	splash10-0abl-9610000000-feefa7e11475c25135da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 10V, Negative-QTOF	splash10-000i-1059000000-1a543e8fffc5b18bc993	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 20V, Negative-QTOF	splash10-0551-6293000000-f81532955b77f1c54b8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 40V, Negative-QTOF	splash10-0a6v-8690000000-e4e0b33826ae8d26f2d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 10V, Positive-QTOF	splash10-01p9-0297000000-d79f0ff166d9ead6b77b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 20V, Positive-QTOF	splash10-01p9-6593000000-61f7919732c5496e2404	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 40V, Positive-QTOF	splash10-0006-9610000000-1870e1cd29492426d32e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 10V, Negative-QTOF	splash10-0a4i-5192000000-84730415398e7ad73364	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-992edd9a671914fdaa4a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3-acetate 40V, Negative-QTOF	splash10-0a4l-9200000000-f9fdf40f48625def4331	2021-09-25	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

FDB020344

KNApSAcK ID

Not Available

Chemspider ID

35014961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752857

PDB ID

Not Available

ChEBI ID

175305

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for [6]-Gingerdiol 3-acetate (HMDB0040566)

MOL for HMDB0040566 ([6]-Gingerdiol 3-acetate)

3D MOL for HMDB0040566 ([6]-Gingerdiol 3-acetate)

3D SDF for HMDB0040566 ([6]-Gingerdiol 3-acetate)

3D-SDF for HMDB0040566 ([6]-Gingerdiol 3-acetate)

PDB for HMDB0040566 ([6]-Gingerdiol 3-acetate)

3D PDB for HMDB0040566 ([6]-Gingerdiol 3-acetate)

SMILES for HMDB0040566 ([6]-Gingerdiol 3-acetate)

INCHI for HMDB0040566 ([6]-Gingerdiol 3-acetate)

Structure for HMDB0040566 ([6]-Gingerdiol 3-acetate)

3D Structure for HMDB0040566 ([6]-Gingerdiol 3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra