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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:48 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040567

Secondary Accession Numbers

HMDB40567

Metabolite Identification

Common Name

[6]-Gingerdiol 5-acetate

Description

[6]-Gingerdiol 5-acetate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. [6]-Gingerdiol 5-acetate has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make [6]-gingerdiol 5-acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [6]-Gingerdiol 5-acetate.

Structure

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

HMDB0040567
     RDKit          3D
[6]-Gingerdiol 5-acetate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.1104    2.9414    2.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    2.0513    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    2.4438    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.5994   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    0.1621   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.5356   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2712    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -1.2140    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -2.5306    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.6916    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -1.5312    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8492   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.1763   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.5819   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    0.3769   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    1.0007   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7002   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    1.6634   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    2.0337    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.1017    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9460   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -2.7095   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -4.1554   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -2.2052   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.0308    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    3.8995    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    2.3842    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.9888    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    2.1136    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    3.5265    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    2.4514    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0135   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.8347   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.2039   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.3017   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.3065   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.7753    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.3049    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.0495    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -3.1243    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.3141    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5847   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.5708    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -2.5424    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -1.9403   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.8663   -3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.6854   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    1.1169    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    2.5389    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    2.6513    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    0.3621    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -4.5546   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -4.7058   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -4.3082   -1.4468 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
  8  9  1  0
  8 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
  6 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
  7 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
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  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>
HMDB0040567

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-4-5-6-7-17(24-14(2)20)13-16(21)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>
SLEAGHNVFZTGGH-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62230419974893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-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>
15.165165532014864

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277063034745408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.726559070572929

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040567
     RDKit          3D
[6]-Gingerdiol 5-acetate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.1104    2.9414    2.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    2.0513    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    2.4438    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.5994   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    0.1621   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.5356   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2712    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -1.2140    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -2.5306    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.6916    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -1.5312    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8492   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.1763   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.5819   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    0.3769   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    1.0007   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7002   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    1.6634   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    2.0337    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.1017    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9460   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -2.7095   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -4.1554   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -2.2052   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.0308    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    3.8995    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    2.3842    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.9888    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    2.1136    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    3.5265    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    2.4514    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0135   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.8347   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.2039   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.3017   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.3065   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.7753    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.3049    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.0495    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -3.1243    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.3141    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5847   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.5708    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -2.5424    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -1.9403   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.8663   -3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.6854   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    1.1169    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    2.5389    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    2.6513    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    0.3621    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -4.5546   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -4.7058   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -4.3082   -1.4468 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
  8  9  1  0
  8 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
  6 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
  7 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     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   3.850   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   17                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   16                                                       
CONECT   11    9   18                                                       
CONECT   12   15   19                                                       
CONECT   13   16   17                                                       
CONECT   14    2   20   24                                                  
CONECT   15    8    9   12                                                  
CONECT   16   10   13   21                                                  
CONECT   17    7   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    HMDB0040567
HETATM    1  C1  UNL     1      -4.110   2.941   2.680  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.335   2.051   1.502  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.313   2.444   0.426  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.466   1.599  -0.794  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.341   0.162  -0.625  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.125  -0.536  -0.199  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.491  -0.271   1.100  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.267  -1.214   1.230  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.594  -2.531   1.141  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.830  -0.692   0.405  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.092  -1.531   0.447  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.080  -0.849  -0.441  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.137  -1.176  -1.781  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.028  -0.582  -2.652  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.905   0.377  -2.195  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.824   1.001  -3.058  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.841   0.700  -0.846  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.727   1.663  -0.406  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.713   2.034   0.944  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.950   0.102   0.013  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.352  -1.946  -0.387  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.768  -2.710  -1.352  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.077  -4.155  -1.443  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.972  -2.205  -2.163  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.018   3.031   2.836  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.635   3.899   2.607  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.491   2.384   3.585  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.128   0.989   1.742  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.368   2.114   1.097  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.616   3.526   0.184  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.331   2.451   0.880  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.858   2.013  -1.655  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.529   1.835  -1.166  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.259  -0.204  -0.032  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.603  -0.302  -1.654  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.351  -0.306  -1.006  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.043   0.775   1.077  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.123  -0.305   1.983  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.033  -1.049   2.329  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.152  -3.124   1.793  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.139   0.314   0.773  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.588  -0.585  -0.664  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.522  -1.571   1.476  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.942  -2.542   0.018  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.430  -1.940  -2.116  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.043  -0.866  -3.702  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.426   1.685  -2.652  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.761   1.117   1.572  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.755   2.539   1.181  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.590   2.651   1.239  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.904   0.362   1.080  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.647  -4.555  -2.373  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.716  -4.706  -0.535  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.183  -4.308  -1.447  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   21   36
CONECT    7    8   37   38
CONECT    8    9   10   39
CONECT    9   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

HMDB0040567
     RDKit          3D
[6]-Gingerdiol 5-acetate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.1104    2.9414    2.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    2.0513    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    2.4438    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.5994   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    0.1621   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.5356   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2712    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -1.2140    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -2.5306    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.6916    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -1.5312    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8492   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.1763   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.5819   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    0.3769   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    1.0007   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7002   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    1.6634   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    2.0337    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.1017    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9460   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -2.7095   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -4.1554   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -2.2052   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.0308    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    3.8995    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    2.3842    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.9888    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    2.1136    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    3.5265    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    2.4514    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0135   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.8347   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.2039   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.3017   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.3065   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.7753    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.3049    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.0495    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -3.1243    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.3141    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5847   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.5708    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -2.5424    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -1.9403   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.8663   -3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.6854   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    1.1169    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    2.5389    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    2.6513    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    0.3621    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -4.5546   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -4.7058   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -4.3082   -1.4468 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
  8  9  1  0
  8 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
  6 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
  7 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 5-acetic acid	Generator
3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetic acid	HMDB

Chemical Formula

C₁₉H₃₀O₅

Average Molecular Weight

338.4385

Monoisotopic Molecular Weight

338.20932407

IUPAC Name

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

Traditional Name

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

CAS Registry Number

143519-16-8

SMILES

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

InChI Identifier

InChI=1S/C19H30O5/c1-4-5-6-7-17(24-14(2)20)13-16(21)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

SLEAGHNVFZTGGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
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

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	0.038 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.28	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	38.62 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]+	183.916	31661259
DarkChem	[M-H]-	185.038	31661259
DeepCCS	[M+H]+	184.929	30932474
DeepCCS	[M-H]-	182.572	30932474
DeepCCS	[M-2H]-	215.531	30932474
DeepCCS	[M+Na]+	191.221	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.0	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 5-acetate	CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC(C)=O	4076.6	Standard polar	33892256
[6]-Gingerdiol 5-acetate	CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC(C)=O	2525.5	Standard non polar	33892256
[6]-Gingerdiol 5-acetate	CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC(C)=O	2507.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 5-acetate,1TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	2472.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-acetate,1TMS,isomer #2	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC(C)=O	2516.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-acetate,2TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	2515.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-acetate,1TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	2706.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-acetate,1TBDMS,isomer #2	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC(C)=O	2763.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-acetate,2TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	2983.2	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 5-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-5921000000-cfa92efc8866c2ff97f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 5-acetate GC-MS (2 TMS) - 70eV, Positive	splash10-0abc-9022500000-c2f4f2fb9612720fd993	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 5-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 5-acetate 10V, Positive-QTOF	splash10-0079-0349000000-f0917b1b77d1b4618573	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 20V, Positive-QTOF	splash10-01ti-5952000000-ff039cc720de44748abd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 40V, Positive-QTOF	splash10-0k9f-9710000000-46e0bf4df7758ccd95a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 10V, Negative-QTOF	splash10-000i-2259000000-3d02940f591f7e2a7af2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 20V, Negative-QTOF	splash10-0a6r-5953000000-3c010d439256d7ffcb65	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 40V, Negative-QTOF	splash10-0a6r-8960000000-3573289e8a52401017c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 10V, Positive-QTOF	splash10-01t9-2291000000-87784c74df81e82de6ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 20V, Positive-QTOF	splash10-01ox-8971000000-ee52f97759bb8051ed1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 40V, Positive-QTOF	splash10-000f-6900000000-8b52f0e2a2a5ca6c39ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 10V, Negative-QTOF	splash10-0a4i-9010000000-4607148038299216ddbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-acetate 40V, Negative-QTOF	splash10-0a4l-9010000000-546e2ca519b7a63ba0f8	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

FDB020345

KNApSAcK ID

Not Available

Chemspider ID

35014962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101419545

PDB ID

Not Available

ChEBI ID

175306

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.. .

Showing metabocard for [6]-Gingerdiol 5-acetate (HMDB0040567)

MOL for HMDB0040567 ([6]-Gingerdiol 5-acetate)

3D MOL for HMDB0040567 ([6]-Gingerdiol 5-acetate)

3D SDF for HMDB0040567 ([6]-Gingerdiol 5-acetate)

3D-SDF for HMDB0040567 ([6]-Gingerdiol 5-acetate)

PDB for HMDB0040567 ([6]-Gingerdiol 5-acetate)

3D PDB for HMDB0040567 ([6]-Gingerdiol 5-acetate)

SMILES for HMDB0040567 ([6]-Gingerdiol 5-acetate)

INCHI for HMDB0040567 ([6]-Gingerdiol 5-acetate)

Structure for HMDB0040567 ([6]-Gingerdiol 5-acetate)

3D Structure for HMDB0040567 ([6]-Gingerdiol 5-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra