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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:55 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039132

Secondary Accession Numbers

HMDB39132

Metabolite Identification

Common Name

[4]-Gingerdiol 3,5-diacetate

Description

[4]-Gingerdiol 3,5-diacetate 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. [4]-Gingerdiol 3,5-diacetate has been detected, but not quantified in, gingers (Zingiber officinale). This could make [4]-gingerdiol 3,5-diacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [4]-Gingerdiol 3,5-diacetate.

Structure

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

HMDB0039132
     RDKit          3D
[4]-Gingerdiol 3,5-diacetate
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.1799    3.6120    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5354    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    1.2561    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    0.0631    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.5974    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.1707   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.7622   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.0560   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.7267   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.4458   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -2.1683   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -2.1966   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -2.8807   -1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.4402    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4837    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.7898    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.7280    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.5633   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.8195   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    2.1631   -3.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.7267   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.9638    1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -1.4388    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -2.4864    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155   -1.0239   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    4.2797    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    4.2431    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    3.1163    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    2.8996    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.5468    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.5188    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    1.0691    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.2736   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8832    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -1.6128   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.9675    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -1.6077   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.1669    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.4389   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.9415   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.4418   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -2.7399   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057   -3.3222   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -1.4123    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1964    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -0.5929    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.1566    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.3873   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.2997   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    3.0729   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.8437    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692   -1.9973    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -3.3073    0.1902 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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 17  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 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
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
M  END

  Mrv1652307301920022D          

 25 25  0  0  0  0            999 V2000
    0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039132

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3

> <INCHI_KEY>
AUBPDZJRJKZQEX-UHFFFAOYSA-N

> <FORMULA>
C19H28O6

> <MOLECULAR_WEIGHT>
352.422

> <EXACT_MASS>
352.188588628

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30715728068877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.1734310336666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94617268305892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.885425717124689

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
93.34869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039132
     RDKit          3D
[4]-Gingerdiol 3,5-diacetate
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.1799    3.6120    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5354    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    1.2561    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    0.0631    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.5974    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.1707   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.7622   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.0560   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.7267   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.4458   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -2.1683   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -2.1966   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -2.8807   -1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.4402    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4837    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.7898    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.7280    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.5633   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.8195   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    2.1631   -3.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.7267   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.9638    1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -1.4388    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -2.4864    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155   -1.0239   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    4.2797    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    4.2431    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    3.1163    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    2.8996    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.5468    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.5188    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    1.0691    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.2736   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8832    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -1.6128   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.9675    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -1.6077   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.1669    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.4389   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.9415   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.4418   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -2.7399   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057   -3.3222   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -1.4123    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1964    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -0.5929    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.1566    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.3873   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.2997   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    3.0729   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.8437    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692   -1.9973    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -3.3073    0.1902 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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 17  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 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
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
M  END

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       1.540  -0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.246   5.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   9.955   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   0.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   8.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   9.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   7.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   1.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   3.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   9.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770   8.621   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.770   5.954   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.850   5.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.770  11.288   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.310   8.621   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.850   3.286   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   23                                                            
CONECT    5    1    6                                                       
CONECT    6    5   16                                                       
CONECT    7    9   15                                                       
CONECT    8   10   15                                                       
CONECT    9    7   17                                                       
CONECT   10    8   18                                                       
CONECT   11   15   19                                                       
CONECT   12   16   17                                                       
CONECT   13    2   20   24                                                  
CONECT   14    3   21   25                                                  
CONECT   15    7    8   11                                                  
CONECT   16    6   12   24                                                  
CONECT   17    9   12   25                                                  
CONECT   18   10   19   22                                                  
CONECT   19   11   18   23                                                  
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   18                                                            
CONECT   23    4   19                                                       
CONECT   24   13   16                                                       
CONECT   25   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0039132
HETATM    1  C1  UNL     1      -3.180   3.612   2.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.612   2.535   1.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.308   1.256   1.323  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.031   0.063   0.523  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.740  -0.597   0.424  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.607   0.171  -0.131  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.655  -0.762  -0.180  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.780   0.056  -0.753  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.036  -0.727  -0.849  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.325  -1.446  -1.979  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.481  -2.168  -2.070  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.410  -2.197  -1.007  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.533  -2.881  -1.062  1.00  0.00           O  
HETATM   14  C13 UNL     1       5.063  -1.440   0.131  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.000  -1.484   1.178  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.814  -0.790   2.385  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.914  -0.728   0.210  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.777   0.563  -1.475  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.594   1.820  -1.987  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.802   2.163  -3.428  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.236   2.727  -1.205  1.00  0.00           O  
HETATM   22  O5  UNL     1      -3.948  -0.964   1.042  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.993  -1.439   0.308  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.889  -2.486   0.906  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.215  -1.024  -0.836  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.368   4.280   2.339  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.922   4.243   1.491  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.628   3.116   2.891  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.870   2.900   0.022  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.527   2.547   1.204  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.430   1.519   1.306  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.157   1.069   2.439  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.450   0.274  -0.541  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.424  -0.883   1.480  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.802  -1.613  -0.081  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.305   0.968   0.554  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.452  -1.608  -0.868  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.876  -1.167   0.803  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.551   0.439  -1.767  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.004   0.941  -0.123  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.614  -1.442  -2.827  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.703  -2.740  -2.972  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.306  -3.322  -1.040  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.204  -1.412   3.081  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.309   0.196   2.270  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.812  -0.593   2.880  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.695  -0.157   1.124  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.197   2.387  -3.853  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.201   1.300  -3.982  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.415   3.073  -3.512  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.493  -2.844   1.859  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.869  -1.997   1.107  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.940  -3.307   0.190  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   22   33
CONECT    5    6   34   35
CONECT    6    7   18   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   10   17
CONECT   10   11   41
CONECT   11   12   12   42
CONECT   12   13   14
CONECT   13   43
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   44   45   46
CONECT   17   47
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   48   49   50
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   51   52   53
END

HMDB0039132
     RDKit          3D
[4]-Gingerdiol 3,5-diacetate
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.1799    3.6120    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5354    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    1.2561    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    0.0631    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.5974    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.1707   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.7622   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.0560   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.7267   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.4458   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -2.1683   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -2.1966   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -2.8807   -1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.4402    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4837    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.7898    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.7280    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.5633   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.8195   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    2.1631   -3.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.7267   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.9638    1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -1.4388    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -2.4864    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155   -1.0239   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    4.2797    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    4.2431    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    3.1163    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    2.8996    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.5468    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.5188    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    1.0691    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.2736   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8832    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -1.6128   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.9675    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -1.6077   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.1669    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.4389   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.9415   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.4418   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -2.7399   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057   -3.3222   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -1.4123    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1964    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -0.5929    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.1566    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.3873   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.2997   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    3.0729   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.8437    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692   -1.9973    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -3.3073    0.1902 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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 17  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 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
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[4]-Gingerdiol 3,5-diacetic acid	Generator
5-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetic acid	HMDB

Chemical Formula

C₁₉H₂₈O₆

Average Molecular Weight

352.422

Monoisotopic Molecular Weight

352.188588628

IUPAC Name

5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate

Traditional Name

5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate

CAS Registry Number

53254-50-5

SMILES

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

InChI Identifier

InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3

InChI Key

AUBPDZJRJKZQEX-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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: HMDB0039132)
Cell membrane (HMDB: HMDB0039132)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039132)

Source

Exogenous

Exogenous (HMDB: HMDB0039132)

Food

Food (HMDB: HMDB0039132)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Endogenous

Plant

Plant (HMDB: HMDB0039132)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039132)

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	1.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.17	ChemAxon
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.35 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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]+	184.516	31661259
DarkChem	[M-H]-	182.862	31661259
DeepCCS	[M+H]+	181.727	30932474
DeepCCS	[M-H]-	179.369	30932474
DeepCCS	[M-2H]-	213.057	30932474
DeepCCS	[M+Na]+	189.041	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[4]-Gingerdiol 3,5-diacetate	CCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O	4017.8	Standard polar	33892256
[4]-Gingerdiol 3,5-diacetate	CCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O	2432.3	Standard non polar	33892256
[4]-Gingerdiol 3,5-diacetate	CCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O	2363.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[4]-Gingerdiol 3,5-diacetate,1TMS,isomer #1	CCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC(C)=O)OC(C)=O	2419.8	Semi standard non polar	33892256
[4]-Gingerdiol 3,5-diacetate,1TBDMS,isomer #1	CCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC(C)=O)OC(C)=O	2644.5	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 - [4]-Gingerdiol 3,5-diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9641000000-896e3301fb5e092cf66d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [4]-Gingerdiol 3,5-diacetate GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-9056000000-4c70036383672aadad2f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [4]-Gingerdiol 3,5-diacetate 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 - [4]-Gingerdiol 3,5-diacetate 10V, Positive-QTOF	splash10-0w2c-0159000000-fab9f66bd6f896b5a838	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 20V, Positive-QTOF	splash10-0hfx-4795000000-642d108210fdafd0f94b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 40V, Positive-QTOF	splash10-00ku-8962000000-f6fd319c2ac84097a7ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 10V, Negative-QTOF	splash10-0pb9-1029000000-3b9117df2b6ea12f4fe0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 20V, Negative-QTOF	splash10-0a4l-5179000000-ae931258fb71f9ad3fed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 40V, Negative-QTOF	splash10-0aou-6191000000-08e9c6569ca8a3029453	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 10V, Positive-QTOF	splash10-000x-0191000000-9d8e1316ac7ae6a7b4bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 20V, Positive-QTOF	splash10-001i-1290000000-a118351225c1edd9165d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 40V, Positive-QTOF	splash10-00ko-8940000000-f0e9b09c1a9b2aa8d4f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 10V, Negative-QTOF	splash10-0a4i-9030000000-edc93d97d98180413b1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4]-Gingerdiol 3,5-diacetate 40V, Negative-QTOF	splash10-0a4l-9110000000-76a95e5081a1cb0010f1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007712

KNApSAcK ID

Not Available

Chemspider ID

4476882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318274

PDB ID

Not Available

ChEBI ID

172578

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874501

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 [4]-Gingerdiol 3,5-diacetate (HMDB0039132)

MOL for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

3D MOL for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

3D SDF for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

3D-SDF for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

PDB for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

3D PDB for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

SMILES for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

INCHI for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

Structure for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

3D Structure for HMDB0039132 ([4]-Gingerdiol 3,5-diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra