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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:14:25 UTC

Update Date

2021-09-23 23:14:26 UTC

HMDB ID

HMDB0303090

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[12]-Gingerdiol

Description

[12]-gingerdiol is a member of the class of compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol. [12]-gingerdiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [12]-gingerdiol can be found in ginger, which makes [12]-gingerdiol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212522D          

 27 27  0  0  0  0            999 V2000
   -4.9868   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0303090
     RDKit          3D
[12]-Gingerdiol
 67 67  0  0  0  0  0  0  0  0999 V2000
    9.3598   -1.4750    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -0.9301    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    0.5755    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    1.2387    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.8768   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    1.5688   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    1.2128    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.2399    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.5707    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.1262    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.1945   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.5685   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.1262    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.4091   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.0554   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.4399   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    0.3182   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904   -0.1959   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.8545    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -2.1920   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -2.7815   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134   -2.0503    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5868   -2.6483    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476   -0.7126    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820    0.0238    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1235    1.4157    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8873   -0.1235    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117   -1.8440    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -0.6858    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351   -2.3227   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -1.2514    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -1.2890   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    0.8733    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    0.9419   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.9107    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    2.3346    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -0.1935   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    1.3228   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    2.6749   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    1.4553   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.7599   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.5223    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -0.7883    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -0.6409   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.6768    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.4289    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    1.2123    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -0.2855    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.2678   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.1239   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6648    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.8299    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.6827   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.7669   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    1.0929   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    2.6698   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.5377   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.9692   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -1.0821    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.4818    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.7683   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775   -3.8240   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6606   -3.6340   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6151    1.9212    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0906    1.9156    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4563    1.4920    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806    0.9406    0.5478 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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 19  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
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
M  END


  Mrv0541 02241212522D          

 27 27  0  0  0  0            999 V2000
   -4.9868   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303090

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

> <INCHI_KEY>
HWCBBIAYOKOIHB-UHFFFAOYSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.5613

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.56460934590085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.847729532999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871448004426892

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277057619232806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208399833925805

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
111.85369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303090
     RDKit          3D
[12]-Gingerdiol
 67 67  0  0  0  0  0  0  0  0999 V2000
    9.3598   -1.4750    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -0.9301    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    0.5755    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    1.2387    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.8768   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    1.5688   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    1.2128    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.2399    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.5707    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.1262    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.1945   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.5685   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.1262    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.4091   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.0554   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.4399   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    0.3182   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904   -0.1959   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.8545    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -2.1920   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -2.7815   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134   -2.0503    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5868   -2.6483    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476   -0.7126    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820    0.0238    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1235    1.4157    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8873   -0.1235    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117   -1.8440    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -0.6858    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351   -2.3227   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -1.2514    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -1.2890   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    0.8733    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    0.9419   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.9107    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    2.3346    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -0.1935   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    1.3228   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    2.6749   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    1.4553   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.7599   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.5223    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -0.7883    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -0.6409   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.6768    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.4289    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    1.2123    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -0.2855    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.2678   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.1239   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6648    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.8299    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.6827   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.7669   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    1.0929   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    2.6698   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.5377   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.9692   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -1.0821    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.4818    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.7683   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775   -3.8240   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6606   -3.6340   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6151    1.9212    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0906    1.9156    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4563    1.4920    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806    0.9406    0.5478 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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 19  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
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.309  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.309   1.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.923   1.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.923   3.459   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.305  -1.152   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.692  -1.152   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.305   1.922   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.691   1.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.691  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.923  -1.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.923  -2.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.691  -3.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.305  -2.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.924  -3.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.692  -2.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.309  -3.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.077  -2.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.306  -3.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.692  -2.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.076  -3.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.307  -2.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.693  -3.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.923  -2.692   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.309  -3.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.305   3.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.629  -2.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.976  -3.418   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5   13                                                            
CONECT    6   15                                                            
CONECT    7    8   25                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    6   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25    7                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0303090
HETATM    1  C1  UNL     1       9.360  -1.475   0.589  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.952  -0.930   0.433  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.047   0.575   0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.696   1.239   0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.015   0.877  -0.987  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.697   1.569  -1.054  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.755   1.213   0.054  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.423  -0.240   0.098  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.486  -0.571   1.208  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.172   0.126   1.148  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.403  -0.194  -0.125  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.939   0.568  -0.101  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.596   0.126   1.006  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.580   0.409  -1.428  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.892   1.055  -1.655  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.908   2.440  -1.436  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.117   0.318  -1.367  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.390  -0.196  -0.005  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.759  -0.854   0.017  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.931  -2.192  -0.263  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.188  -2.782  -0.240  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.313  -2.050   0.065  1.00  0.00           C  
HETATM   23  O3  UNL     1      -9.587  -2.648   0.088  1.00  0.00           O  
HETATM   24  C21 UNL     1      -8.148  -0.713   0.345  1.00  0.00           C  
HETATM   25  O4  UNL     1      -9.282   0.024   0.652  1.00  0.00           O  
HETATM   26  C22 UNL     1      -9.123   1.416   0.946  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.887  -0.124   0.321  1.00  0.00           C  
HETATM   28  H1  UNL     1       9.512  -1.844   1.608  1.00  0.00           H  
HETATM   29  H2  UNL     1      10.117  -0.686   0.367  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.535  -2.323  -0.110  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.283  -1.251   1.242  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.580  -1.289  -0.546  1.00  0.00           H  
HETATM   33  H6  UNL     1       8.495   0.873   1.409  1.00  0.00           H  
HETATM   34  H7  UNL     1       8.657   0.942  -0.417  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.065   0.911   1.164  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.843   2.335   0.394  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.985  -0.193  -1.177  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.656   1.323  -1.800  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.902   2.675  -0.958  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.218   1.455  -2.046  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.792   1.760  -0.166  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.123   1.522   1.051  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.386  -0.788   0.315  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.084  -0.641  -0.878  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.276  -1.677   1.143  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.952  -0.429   2.203  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.224   1.212   1.328  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.542  -0.286   1.983  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.133  -1.268  -0.170  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.909   0.124  -1.037  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.713   1.665   0.091  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.464  -0.830   1.211  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.692  -0.683  -1.674  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.829   0.767  -2.206  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.926   1.093  -2.864  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.928   2.670  -0.483  1.00  0.00           H  
HETATM   57  H30 UNL     1      -4.190  -0.538  -2.100  1.00  0.00           H  
HETATM   58  H31 UNL     1      -4.997   0.969  -1.657  1.00  0.00           H  
HETATM   59  H32 UNL     1      -3.687  -1.082   0.136  1.00  0.00           H  
HETATM   60  H33 UNL     1      -4.297   0.482   0.827  1.00  0.00           H  
HETATM   61  H34 UNL     1      -5.030  -2.768  -0.504  1.00  0.00           H  
HETATM   62  H35 UNL     1      -7.277  -3.824  -0.463  1.00  0.00           H  
HETATM   63  H36 UNL     1      -9.661  -3.634  -0.125  1.00  0.00           H  
HETATM   64  H37 UNL     1      -8.615   1.921   0.079  1.00  0.00           H  
HETATM   65  H38 UNL     1     -10.091   1.916   1.067  1.00  0.00           H  
HETATM   66  H39 UNL     1      -8.456   1.492   1.828  1.00  0.00           H  
HETATM   67  H40 UNL     1      -6.781   0.941   0.548  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   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   53   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   20   27
CONECT   20   21   61
CONECT   21   22   22   62
CONECT   22   23   24
CONECT   23   63
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   64   65   66
CONECT   27   67
END

HMDB0303090
     RDKit          3D
[12]-Gingerdiol
 67 67  0  0  0  0  0  0  0  0999 V2000
    9.3598   -1.4750    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -0.9301    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    0.5755    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    1.2387    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.8768   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    1.5688   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    1.2128    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.2399    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.5707    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₄

Average Molecular Weight

380.5613

Monoisotopic Molecular Weight

380.292659768

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

InChI Key

HWCBBIAYOKOIHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerdiol
Long chain fatty alcohol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Secondary alcohol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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
logP	6.05	ALOGPS
logP	5.85	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	111.85 m³·mol⁻¹	ChemAxon
Polarizability	47.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	205.111	32859911
AllCCS	[M+H-H2O]+	202.657	32859911
AllCCS	[M+Na]+	208.021	32859911
AllCCS	[M+NH4]+	207.373	32859911
AllCCS	[M-H]-	200.367	32859911
AllCCS	[M+Na-2H]-	202.545	32859911
AllCCS	[M+HCOO]-	205.1	32859911
DeepCCS	[M+H]+	202.872	30932474
DeepCCS	[M-H]-	200.322	30932474
DeepCCS	[M-2H]-	233.526	30932474
DeepCCS	[M+Na]+	209.543	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 10V, Positive-QTOF	splash10-03e9-0109000000-7d39434a0af6da1532b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 20V, Positive-QTOF	splash10-03dr-1914000000-e44ed485e9b7cc0a2e81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 40V, Positive-QTOF	splash10-000f-7941000000-b6947fd232674b01b20a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 10V, Negative-QTOF	splash10-004i-0109000000-98d1a7b033bcaa30b332	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 20V, Negative-QTOF	splash10-01ta-0906000000-d3bf825b89e7b3fa4f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 40V, Negative-QTOF	splash10-055b-1901000000-06402a9d313b3d129b7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 10V, Positive-QTOF	splash10-01qa-0209000000-06ca119d35cd4dd22ade	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 20V, Positive-QTOF	splash10-0019-2943000000-947386c64b96f146ce6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 40V, Positive-QTOF	splash10-053l-9700000000-00f82c540b9844d98c9a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 10V, Negative-QTOF	splash10-004i-0109000000-70915baccd185503d861	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 20V, Negative-QTOF	splash10-004i-1839000000-1f7b3adecf6bff46ef04	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdiol 40V, Negative-QTOF	splash10-06vr-3892000000-fe59a4dcdc6483b7e80f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007722

KNApSAcK ID

Not Available

Chemspider ID

59696441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86196540

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for [12]-Gingerdiol (HMDB0303090)

MOL for HMDB0303090 ([12]-Gingerdiol)

3D MOL for HMDB0303090 ([12]-Gingerdiol)

3D SDF for HMDB0303090 ([12]-Gingerdiol)

3D-SDF for HMDB0303090 ([12]-Gingerdiol)

PDB for HMDB0303090 ([12]-Gingerdiol)

3D PDB for HMDB0303090 ([12]-Gingerdiol)

SMILES for HMDB0303090 ([12]-Gingerdiol)

INCHI for HMDB0303090 ([12]-Gingerdiol)

Structure for HMDB0303090 ([12]-Gingerdiol)

3D Structure for HMDB0303090 ([12]-Gingerdiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra