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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:54 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040569

Secondary Accession Numbers

HMDB40569

Metabolite Identification

Common Name

3'-Methoxy-[6]-Gingerdiol 3,5-diacetate

Description

3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 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 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate.

Structure

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

  Mrv0541 05061311572D          

 28 28  0  0  0  0            999 V2000
   -4.3650    6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   10.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   10.8487    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
   -2.9779    6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    7.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    7.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    8.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    9.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    9.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   10.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0040569
     RDKit          3D
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate
 62 62  0  0  0  0  0  0  0  0999 V2000
   -5.9969    3.1722   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    3.1879   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    1.9919   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    0.7246   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.5627   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.0470   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -0.2974   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.0183    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1605    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.8319    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.0171    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.0191    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8216    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    1.6208    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.4004    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    3.4496    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.6138   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4348   -1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.5847   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.1818   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.9917    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.0543    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.8156    3.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -3.1868    1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -2.3547   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -3.4969   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -4.8050   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -3.4004    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.6195   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    2.6269   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    4.1966   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.1268   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    3.0291    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.0763   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    2.0980   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    0.7851   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    0.6291    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.3563   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.6853   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.2690    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.2663   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.7283   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -2.0204   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.0002   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.8166    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.8306    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -0.8662    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    1.1846    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.6166    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150    3.0247    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    3.8526    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943    4.2404    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -0.7611   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.3089   -3.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -1.5626   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.9825   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.7322    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -1.1948    4.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.1727    4.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -4.7442   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -4.9918   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -5.5703   -0.3673 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
M  END

  Mrv0541 05061311572D          

 28 28  0  0  0  0            999 V2000
   -4.3650    6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   10.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   10.8487    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
   -2.9779    6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    7.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    7.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    8.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    9.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    9.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   10.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040569

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3

> <INCHI_KEY>
QCJKXQWAFFZFLJ-UHFFFAOYSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.5018

> <EXACT_MASS>
394.23553882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.45327191041353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.208462419666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.588966101956532

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
107.03299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040569
     RDKit          3D
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate
 62 62  0  0  0  0  0  0  0  0999 V2000
   -5.9969    3.1722   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    3.1879   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    1.9919   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    0.7246   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.5627   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.0470   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -0.2974   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.0183    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1605    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.8319    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.0171    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.0191    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8216    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    1.6208    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.4004    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    3.4496    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.6138   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4348   -1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.5847   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.1818   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.9917    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.0543    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.8156    3.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -3.1868    1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -2.3547   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -3.4969   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -4.8050   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -3.4004    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.6195   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    2.6269   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    4.1966   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.1268   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    3.0291    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.0763   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    2.0980   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    0.7851   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    0.6291    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.3563   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.6853   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.2690    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.2663   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.7283   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -2.0204   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.0002   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.8166    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.8306    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -0.8662    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    1.1846    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.6166    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150    3.0247    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    3.8526    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943    4.2404    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -0.7611   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.3089   -3.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -1.5626   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.9825   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.7322    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -1.1948    4.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.1727    4.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -4.7442   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -4.9918   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -5.5703   -0.3673 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  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      -8.148  11.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.709  10.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.319  10.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.923  19.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.948  20.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.559  12.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.079  12.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.969  13.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.689  14.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.278  14.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.209  14.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.388  15.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.428  16.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.380  13.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.230  10.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.949  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.798  15.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.490  12.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.099  13.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.018  17.316   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.538  17.743   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.860   8.774   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.059  12.618   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.127  18.384   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.168  19.238   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.120  11.336   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.469  11.977   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   19                                                       
CONECT   10   12   18                                                       
CONECT   11   13   18                                                       
CONECT   12   10   20                                                       
CONECT   13   11   21                                                       
CONECT   14   18   22                                                       
CONECT   15   19   20                                                       
CONECT   16    2   23   27                                                  
CONECT   17    3   24   28                                                  
CONECT   18   10   11   14                                                  
CONECT   19    9   15   27                                                  
CONECT   20   12   15   28                                                  
CONECT   21   13   22   25                                                  
CONECT   22   14   21   26                                                  
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    4   21                                                       
CONECT   26    5   22                                                       
CONECT   27   16   19                                                       
CONECT   28   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0040569
HETATM    1  C1  UNL     1      -5.997   3.172  -1.438  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.804   3.188  -0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.877   1.992  -0.887  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.616   0.725  -0.702  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.991  -0.563  -1.043  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.764  -1.047  -0.394  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.505  -0.297  -0.526  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.372  -1.018   0.226  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.909  -0.161   0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.048  -0.832   0.748  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.257   0.017   0.535  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.522   1.019   1.446  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.632   1.822   1.278  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.468   1.621   0.207  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.590   2.400   0.001  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.985   3.450   0.837  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.211   0.614  -0.718  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.075   0.435  -1.791  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.818  -0.585  -2.730  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.099  -0.182  -0.539  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.587  -0.992   1.612  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.537  -2.054   2.472  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.805  -1.816   3.914  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.266  -3.187   1.998  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.511  -2.355  -0.968  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.711  -3.497  -0.219  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.418  -4.805  -0.888  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.114  -3.400   0.948  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.832   2.619  -0.962  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.775   2.627  -2.395  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.350   4.197  -1.728  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.222   4.127  -0.580  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.121   3.029   0.511  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.447   2.076  -1.875  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.096   2.098  -0.098  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.612   0.785  -1.276  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.999   0.629   0.374  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.796  -1.356  -0.804  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.938  -0.685  -2.180  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.038  -1.269   0.678  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.239  -0.266  -1.614  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.464   0.728  -0.182  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.202  -2.020  -0.195  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.098  -0.000  -1.033  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.724   0.817   0.510  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.276  -1.831   0.339  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.849  -0.866   1.834  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.868   1.185   2.293  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.864   2.617   1.979  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.115   3.025   1.864  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.949   3.853   0.464  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.194   4.240   0.853  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.749  -0.761  -3.331  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.039  -0.309  -3.469  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.571  -1.563  -2.233  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.876  -0.982  -1.256  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.960  -2.732   4.490  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.734  -1.195   4.056  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.018  -1.173   4.330  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.748  -4.744  -1.946  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.339  -4.992  -0.854  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.016  -5.570  -0.367  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   25   40
CONECT    7    8   41   42
CONECT    8    9   21   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   12   20
CONECT   12   13   48
CONECT   13   14   14   49
CONECT   14   15   17
CONECT   15   16
CONECT   16   50   51   52
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   53   54   55
CONECT   20   56
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   57   58   59
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   60   61   62
END

HMDB0040569
     RDKit          3D
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate
 62 62  0  0  0  0  0  0  0  0999 V2000
   -5.9969    3.1722   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    3.1879   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    1.9919   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    0.7246   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.5627   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.0470   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -0.2974   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.0183    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1605    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.8319    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.0171    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.0191    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8216    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    1.6208    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.4004    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    3.4496    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.6138   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4348   -1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.5847   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.1818   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.9917    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.0543    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.8156    3.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -3.1868    1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -2.3547   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -3.4969   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -4.8050   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -3.4004    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.6195   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    2.6269   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    4.1966   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.1268   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    3.0291    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.0763   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    2.0980   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    0.7851   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    0.6291    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.3563   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.6853   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.2690    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.2663   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.7283   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -2.0204   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.0002   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.8166    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.8306    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -0.8662    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    1.1846    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.6166    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150    3.0247    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    3.8526    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943    4.2404    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -0.7611   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.3089   -3.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -1.5626   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.9825   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.7322    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -1.1948    4.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.1727    4.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -4.7442   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -4.9918   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -5.5703   -0.3673 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  1  0
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 11 12  2  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
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  8 21  1  0
 21 22  1  0
 22 23  1  0
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  6 25  1  0
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 26 28  2  0
 20 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
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 10 47  1  0
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 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Methoxy-[6]-gingerdiol 3,5-diacetic acid	Generator

Chemical Formula

C₂₂H₃₄O₆

Average Molecular Weight

394.5018

Monoisotopic Molecular Weight

394.23553882

IUPAC Name

3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

Traditional Name

3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

CAS Registry Number

143519-18-0

SMILES

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

InChI Identifier

InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3

InChI Key

QCJKXQWAFFZFLJ-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
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0040569)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.03 m³·mol⁻¹	ChemAxon
Polarizability	44.45 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]+	197.114	31661259
DarkChem	[M-H]-	194.815	31661259
DeepCCS	[M+H]+	196.614	30932474
DeepCCS	[M-H]-	193.454	30932474
DeepCCS	[M-2H]-	229.139	30932474
DeepCCS	[M+Na]+	205.429	30932474
AllCCS	[M+H]+	202.1	32859911
AllCCS	[M+H-H2O]+	199.6	32859911
AllCCS	[M+NH4]+	204.4	32859911
AllCCS	[M+Na]+	205.1	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate	CCCCCC(CC(CCC1=CC(OC)=C(OC)C=C1)OC(C)=O)OC(C)=O	3581.3	Standard polar	33892256
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate	CCCCCC(CC(CCC1=CC(OC)=C(OC)C=C1)OC(C)=O)OC(C)=O	2670.9	Standard non polar	33892256
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate	CCCCCC(CC(CCC1=CC(OC)=C(OC)C=C1)OC(C)=O)OC(C)=O	2542.3	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 - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-9716000000-f2b7e91ea6d0e548b69e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxy-[6]-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 - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 10V, Positive-QTOF	splash10-0f72-0019000000-25092b5a9622602b50fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 20V, Positive-QTOF	splash10-0f7c-5329000000-c78af3776b49b2cea33a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 40V, Positive-QTOF	splash10-052f-9312000000-3814aae6f7037978abbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 10V, Negative-QTOF	splash10-0f6x-1009000000-ab8e00d52224e9a68fe6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 20V, Negative-QTOF	splash10-0zg3-2019000000-8e04d1a8d508ac7b6d53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 40V, Negative-QTOF	splash10-0a4u-4029000000-3f25e9ec4e9e4a42f6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 10V, Negative-QTOF	splash10-052f-9067000000-e4800187b75079801659	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-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 - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 40V, Negative-QTOF	splash10-0a4l-9000000000-20ae1239d9eefe84deb6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 10V, Positive-QTOF	splash10-009i-2189000000-d01e2d5e16bc3a4f37c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 20V, Positive-QTOF	splash10-00c0-7596000000-e3fdcf7aec1bcc098a9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate 40V, Positive-QTOF	splash10-0006-8920000000-5bec6f48a2409644b370	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

FDB020347

KNApSAcK ID

Not Available

Chemspider ID

4477910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319662

PDB ID

Not Available

ChEBI ID

175968

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 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate (HMDB0040569)

MOL for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

3D MOL for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

3D SDF for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

3D-SDF for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

PDB for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

3D PDB for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

SMILES for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

INCHI for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

Structure for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

3D Structure for HMDB0040569 (3'-Methoxy-[6]-Gingerdiol 3,5-diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra