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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:51 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040568

Secondary Accession Numbers

HMDB40568

Metabolite Identification

Common Name

[6]-Gingerdiol 3,5-diacetate

Description

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

Structure

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


  Mrv0541 05061311572D          

 27 27  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0040568
     RDKit          3D
[6]-Gingerdiol 3,5-diacetate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -5.5992    1.2773    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.0989    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    0.3228   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.5745   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.6142   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.4788   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.7225   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -1.8966   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.9448    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -1.3897    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.5387    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.8586    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.1169    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    0.9942    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.7770    2.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.3501    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    2.4719    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    2.9042   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.5810    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -1.9576   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.0609   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -3.1219   -3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.0850   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.7376   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.7330   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    3.0270   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.4778   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.2064    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    1.2752    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    2.1925    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    0.0100    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.8623    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.1575   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -0.5910   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    1.5132   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.7443   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -0.7639    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -1.5074   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.5029   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -2.5540   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.0225    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.9220    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -1.0664    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.1011    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -2.4318    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.4346   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.7191    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.3692    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    1.5533    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2695   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.7655   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    3.9478   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.8294   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -3.7871   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -2.1321   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.5460   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    3.7325   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    2.9386   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    3.4350    0.1866 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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 19 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
M  END


  Mrv0541 05061311572D          

 27 27  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040568

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3

> <INCHI_KEY>
PXBFKEHWQRAQQD-UHFFFAOYSA-N

> <FORMULA>
C21H32O6

> <MOLECULAR_WEIGHT>
380.4752

> <EXACT_MASS>
380.219888756

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42425405612481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.062568363666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94617268305892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.885425719573759

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
102.55069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040568
     RDKit          3D
[6]-Gingerdiol 3,5-diacetate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -5.5992    1.2773    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.0989    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    0.3228   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.5745   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.6142   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.4788   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.7225   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -1.8966   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.9448    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -1.3897    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.5387    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.8586    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.1169    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    0.9942    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.7770    2.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.3501    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    2.4719    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    2.9042   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.5810    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -1.9576   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.0609   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -3.1219   -3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.0850   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.7376   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.7330   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    3.0270   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.4778   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.2064    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    1.2752    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    2.1925    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    0.0100    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.8623    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.1575   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -0.5910   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    1.5132   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.7443   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -0.7639    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -1.5074   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.5029   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -2.5540   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.0225    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.9220    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -1.0664    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.1011    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -2.4318    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.4346   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.7191    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.3692    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    1.5533    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2695   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.7655   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    3.9478   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.8294   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -3.7871   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -2.1321   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.5460   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    3.7325   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    2.9386   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    3.4350    0.1866 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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 19 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   25                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   18                                                       
CONECT    9   11   17                                                       
CONECT   10   12   17                                                       
CONECT   11    9   19                                                       
CONECT   12   10   20                                                       
CONECT   13   17   21                                                       
CONECT   14   18   19                                                       
CONECT   15    2   22   26                                                  
CONECT   16    3   23   27                                                  
CONECT   17    9   10   13                                                  
CONECT   18    8   14   26                                                  
CONECT   19   11   14   27                                                  
CONECT   20   12   21   24                                                  
CONECT   21   13   20   25                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25    4   21                                                       
CONECT   26   15   18                                                       
CONECT   27   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0040568
HETATM    1  C1  UNL     1      -5.599   1.277   1.894  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.010   0.099   1.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.746   0.323  -0.411  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.292   0.575  -0.743  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.507  -0.614  -0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.015  -0.479  -0.605  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.379  -1.722  -0.129  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.071  -1.897  -0.267  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.984  -0.945   0.406  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.401  -1.390   0.079  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.426  -0.539   0.678  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.894  -0.859   1.937  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.863  -0.117   2.590  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.382   0.994   1.948  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.355   1.777   2.551  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.943   1.350   0.691  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.492   2.472   0.087  1.00  0.00           O  
HETATM   18  C16 UNL     1       5.095   2.904  -1.202  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.974   0.581   0.076  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.476  -1.958  -1.644  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.036  -3.061  -2.231  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.454  -3.122  -3.653  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.197  -4.085  -1.485  1.00  0.00           O  
HETATM   24  O5  UNL     1      -1.497   0.738  -0.231  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.062   1.733  -1.097  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.511   3.027  -0.652  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.159   1.478  -2.319  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.548   1.206   2.206  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.235   1.275   2.799  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.831   2.192   1.313  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.118   0.010   1.148  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.602  -0.862   1.364  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.379   1.157  -0.818  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.129  -0.591  -0.948  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.008   1.513  -0.230  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.250   0.744  -1.842  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.666  -0.764   0.775  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.932  -1.507  -0.817  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.986  -0.503  -1.739  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.850  -2.554  -0.747  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.725  -2.022   0.911  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.327  -2.922   0.136  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.857  -1.066   1.504  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.929   0.101   0.130  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.499  -2.432   0.466  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.530  -1.435  -1.009  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.517  -1.719   2.475  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.231  -0.369   3.578  1.00  0.00           H  
HETATM   49  H22 UNL     1       6.712   1.553   3.482  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.633   2.269  -1.936  1.00  0.00           H  
HETATM   51  H24 UNL     1       4.012   2.765  -1.390  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.423   3.948  -1.387  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.614   0.829  -0.895  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.360  -3.787  -3.685  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.785  -2.132  -4.015  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.666  -3.546  -4.299  1.00  0.00           H  
HETATM   57  H30 UNL     1      -0.492   3.732  -1.488  1.00  0.00           H  
HETATM   58  H31 UNL     1       0.525   2.939  -0.250  1.00  0.00           H  
HETATM   59  H32 UNL     1      -1.136   3.435   0.187  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   24   39
CONECT    7    8   40   41
CONECT    8    9   20   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   12   19
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15   16
CONECT   15   49
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   50   51   52
CONECT   19   53
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   54   55   56
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   57   58   59
END

HMDB0040568
     RDKit          3D
[6]-Gingerdiol 3,5-diacetate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -5.5992    1.2773    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.0989    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    0.3228   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.5745   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.6142   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.4788   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.7225   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -1.8966   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.9448    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -1.3897    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.5387    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.8586    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.1169    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    0.9942    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.7770    2.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.3501    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    2.4719    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    2.9042   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.5810    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -1.9576   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.0609   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -3.1219   -3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.0850   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.7376   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.7330   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    3.0270   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.4778   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.2064    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    1.2752    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    2.1925    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    0.0100    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.8623    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.1575   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -0.5910   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    1.5132   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.7443   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -0.7639    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -1.5074   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.5029   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -2.5540   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.0225    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.9220    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -1.0664    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.1011    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -2.4318    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.4346   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.7191    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.3692    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    1.5533    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2695   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.7655   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    3.9478   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.8294   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -3.7871   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -2.1321   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.5460   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    3.7325   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    2.9386   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    3.4350    0.1866 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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 19 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₃₂O₆

Average Molecular Weight

380.4752

Monoisotopic Molecular Weight

380.219888756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

143615-75-2

SMILES

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

InChI Identifier

InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3

InChI Key

PXBFKEHWQRAQQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0040568)

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	0.14 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	0.011 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.06	ChemAxon
logS	-4.5	ALOGPS
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	14	ChemAxon
Refractivity	102.55 m³·mol⁻¹	ChemAxon
Polarizability	42.42 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]+	193.307	31661259
DarkChem	[M-H]-	191.506	31661259
DeepCCS	[M+H]+	193.457	30932474
DeepCCS	[M-H]-	190.643	30932474
DeepCCS	[M-2H]-	225.879	30932474
DeepCCS	[M+Na]+	202.169	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	195.4	32859911
AllCCS	[M+NH4]+	200.5	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.64 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0743 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2923.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	346.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	927.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	706.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1834.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	637.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1918.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	507.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	538.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 3,5-diacetate	CCCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O	4263.8	Standard polar	33892256
[6]-Gingerdiol 3,5-diacetate	CCCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O	2598.4	Standard non polar	33892256
[6]-Gingerdiol 3,5-diacetate	CCCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O	2536.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 3,5-diacetate,1TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC(C)=O)OC(C)=O	2594.8	Semi standard non polar	33892256
[6]-Gingerdiol 3,5-diacetate,1TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC(C)=O)OC(C)=O	2818.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 3,5-diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-9625000000-a0514f23bf0b371d8736	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 3,5-diacetate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9025100000-7ea39d921dcd40f676b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 3,5-diacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [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 - [6]-Gingerdiol 3,5-diacetate 10V, Positive-QTOF	splash10-008i-0119000000-1dd40347a206e572fb95	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 20V, Positive-QTOF	splash10-00dr-5549000000-de453f0e58cac528dfb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 40V, Positive-QTOF	splash10-052o-9520000000-014161e5468e84afb0c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 10V, Negative-QTOF	splash10-004r-1009000000-62cb1c7c4cfb52826c0a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 20V, Negative-QTOF	splash10-05br-3129000000-c47c400224e6a7b9429a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 40V, Negative-QTOF	splash10-0abc-9278000000-d4352b2c16126d91ac93	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 10V, Negative-QTOF	splash10-056r-9067000000-de6e94d4760cf58ac0b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 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 3,5-diacetate 40V, Negative-QTOF	splash10-0a4l-9000000000-1ea235ac9696948d739f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 10V, Positive-QTOF	splash10-0759-2189000000-cf23b5039c7612088ec4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 20V, Positive-QTOF	splash10-0bu0-8689000000-6d6160aa0c0a3d0397af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 3,5-diacetate 40V, Positive-QTOF	splash10-0006-8920000000-f179c0971aa92885b34f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020346

KNApSAcK ID

Not Available

Chemspider ID

4476431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [6]-Gingerdiol 3,5-diacetate (HMDB0040568)

MOL for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

3D MOL for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

3D SDF for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

3D-SDF for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

PDB for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

3D PDB for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

SMILES for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

INCHI for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

Structure for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

3D Structure for HMDB0040568 ([6]-Gingerdiol 3,5-diacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra