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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:24:02 UTC

Update Date

2021-09-23 23:24:02 UTC

HMDB ID

HMDB0303111

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl-[12]-gingerol

Description

Methyl-[12]-gingerol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methyl-[12]-gingerol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl-[12]-gingerol can be found in ginger, which makes methyl-[12]-gingerol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212512D          

 28 28  0  0  0  0            999 V2000
   -1.8857   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 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 25  1  0  0  0  0
 15 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0303111
     RDKit          3D
Methyl-[12]-gingerol
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.8035    0.3758   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    1.1364   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    2.0316   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    1.2804   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    0.3103    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.4816    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3027    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -2.0511    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.8814   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -2.2707   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.3551   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.0931   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.7298   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    0.7560   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.9987   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    2.1421    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.0576   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    2.9997    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.7047    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.6169   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    0.4401   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -0.6635    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.8385    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.8921   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.5441    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -1.6642    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.6978    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    0.6202    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -0.3221   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    1.1170   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -0.2218   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.4701    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    1.8207   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    2.6152    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    2.7272   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.7314   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    2.0340    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -0.3782    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    0.8537    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.1547    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.1824    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.0429   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.6607   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3745    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.8117    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -3.5225   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -3.6766   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -3.1492   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.8125   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.0709   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.9648   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.2736    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.5685   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.1844   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.0343   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    3.0115   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    4.0275   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.1126    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    3.8220    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    2.4892   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    0.4022   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4822   -1.2407   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4515   -1.5320   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.9532   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.6696    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -1.6687    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.8591    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.6920    1.8019 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  2  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
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 19  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
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
M  END


  Mrv0541 02241212512D          

 28 28  0  0  0  0            999 V2000
   -1.8857   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 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 25  1  0  0  0  0
 15 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303111

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3

> <INCHI_KEY>
JQRRCYHOIQUQPT-UHFFFAOYSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.70142169001413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.429825856666666

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.14182819452402

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594671267446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614722570762495

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
115.1975

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303111
     RDKit          3D
Methyl-[12]-gingerol
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.8035    0.3758   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    1.1364   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    2.0316   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    1.2804   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    0.3103    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.4816    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3027    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -2.0511    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.8814   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -2.2707   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.3551   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.0931   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.7298   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    0.7560   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.9987   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    2.1421    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.0576   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    2.9997    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.7047    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.6169   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    0.4401   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -0.6635    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.8385    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.8921   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.5441    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -1.6642    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.6978    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    0.6202    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -0.3221   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    1.1170   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -0.2218   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.4701    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    1.8207   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    2.6152    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    2.7272   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.7314   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    2.0340    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -0.3782    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    0.8537    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.1547    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.1824    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.0429   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.6607   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3745    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.8117    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -3.5225   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -3.6766   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -3.1492   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.8125   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.0709   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.9648   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.2736    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.5685   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.1844   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.0343   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    3.0115   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    4.0275   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.1126    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    3.8220    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    2.4892   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    0.4022   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4822   -1.2407   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4515   -1.5320   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.9532   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.6696    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -1.6687    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.8591    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.6920    1.8019 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  2  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
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 19  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
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  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      -3.520  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.854  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.854  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.520  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.186  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.186  -1.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.853  -0.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.481  -1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.815  -0.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.148  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.482  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.816  -1.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.149  -0.330   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.187  -0.330   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.187  -3.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.521  -1.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.815   1.210   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.482   1.210   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.483  -1.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.817  -0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.151  -1.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.484  -0.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.818  -1.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.152  -0.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.485  -1.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.187  -4.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.819  -0.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.152  -1.100   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    2   16                                                       
CONECT   15    3   26                                                       
CONECT   16   14                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   27                                                       
CONECT   26   15                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0303111
HETATM    1  C1  UNL     1       6.804   0.376  -1.830  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.101   1.136  -0.560  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.946   2.032  -0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.651   1.280  -0.029  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.792   0.310   1.101  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.544  -0.482   1.370  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.086  -1.303   0.216  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.813  -2.051   0.643  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.268  -2.881  -0.451  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.825  -2.271  -1.708  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.322  -1.355  -1.760  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.309  -0.093  -0.995  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.746   0.730  -1.353  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.564   0.756  -1.342  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.499   1.999  -0.538  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.555   2.142   0.232  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.541   3.058  -0.647  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.571   3.000   0.449  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.307   1.705   0.462  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.449   1.617  -0.314  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.162   0.440  -0.335  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.777  -0.664   0.395  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.513  -1.839   0.357  1.00  0.00           O  
HETATM   24  C21 UNL     1      -7.658  -1.892  -0.439  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.628  -0.544   1.164  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.236  -1.664   1.906  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.105  -1.698   2.727  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.895   0.620   1.204  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.949  -0.322  -1.703  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.652   1.117  -2.636  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.708  -0.222  -2.070  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.374   0.470   0.267  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.965   1.821  -0.799  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.144   2.615   0.702  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.779   2.727  -1.083  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.371   0.731  -0.959  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.858   2.034   0.134  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.636  -0.378   0.900  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.046   0.854   2.039  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.730  -1.155   2.232  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.702   0.182   1.672  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.863  -2.043  -0.108  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.917  -0.661  -0.657  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.167  -1.375   1.169  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.128  -2.812   1.452  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.393  -3.523  -0.084  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.042  -3.677  -0.708  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.553  -3.149  -2.400  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.683  -1.813  -2.295  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.570  -1.071  -2.841  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.252  -1.965  -1.494  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.432  -0.274   0.079  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.503   1.568  -1.771  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.479   0.184  -1.264  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.446   1.034  -2.426  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.957   3.012  -1.658  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.002   4.027  -0.554  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.065   3.113   1.418  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.295   3.822   0.282  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.773   2.489  -0.905  1.00  0.00           H  
HETATM   61  H33 UNL     1      -7.066   0.402  -0.963  1.00  0.00           H  
HETATM   62  H34 UNL     1      -8.482  -1.241  -0.072  1.00  0.00           H  
HETATM   63  H35 UNL     1      -7.452  -1.532  -1.484  1.00  0.00           H  
HETATM   64  H36 UNL     1      -7.965  -2.953  -0.527  1.00  0.00           H  
HETATM   65  H37 UNL     1      -3.124  -2.670   3.266  1.00  0.00           H  
HETATM   66  H38 UNL     1      -2.210  -1.669   2.092  1.00  0.00           H  
HETATM   67  H39 UNL     1      -3.064  -0.859   3.465  1.00  0.00           H  
HETATM   68  H40 UNL     1      -3.014   0.692   1.802  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   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   52
CONECT   13   53
CONECT   14   15   54   55
CONECT   15   16   16   17
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   20   28
CONECT   20   21   60
CONECT   21   22   22   61
CONECT   22   23   25
CONECT   23   24
CONECT   24   62   63   64
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   65   66   67
CONECT   28   68
END

HMDB0303111
     RDKit          3D
Methyl-[12]-gingerol
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.8035    0.3758   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    1.1364   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    2.0316   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    1.2804   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    0.3103    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.4816    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3027    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -2.0511    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.8814   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -2.2707   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.3551   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.0931   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.7298   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    0.7560   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.9987   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    2.1421    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.0576   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    2.9997    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.7047    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.6169   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    0.4401   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -0.6635    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.8385    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.8921   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.5441    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -1.6642    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.6978    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    0.6202    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -0.3221   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    1.1170   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -0.2218   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.4701    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    1.8207   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    2.6152    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    2.7272   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.7314   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    2.0340    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -0.3782    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    0.8537    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.1547    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.1824    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.0429   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.6607   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3745    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.8117    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -3.5225   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -3.6766   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -3.1492   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.8125   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.0709   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.9648   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.2736    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.5685   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.1844   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.0343   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    3.0115   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    4.0275   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.1126    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    3.8220    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    2.4892   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    0.4022   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4822   -1.2407   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4515   -1.5320   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.9532   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.6696    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -1.6687    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.8591    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.6920    1.8019 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
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  1 29  1  0
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 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₄

Average Molecular Weight

392.572

Monoisotopic Molecular Weight

392.292659768

IUPAC Name

1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

Traditional Name

1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3

InChI Key

JQRRCYHOIQUQPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Fatty alcohol
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Beta-hydroxy ketone
Fatty acyl
Ketone
Secondary alcohol
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen 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	6.66	ALOGPS
logP	6.43	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	115.2 m³·mol⁻¹	ChemAxon
Polarizability	48.7 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]+	206.733	32859911
AllCCS	[M+H-H2O]+	204.363	32859911
AllCCS	[M+Na]+	209.542	32859911
AllCCS	[M+NH4]+	208.917	32859911
AllCCS	[M-H]-	202.737	32859911
AllCCS	[M+Na-2H]-	205.219	32859911
AllCCS	[M+HCOO]-	208.107	32859911
DeepCCS	[M+H]+	206.119	30932474
DeepCCS	[M-H]-	203.569	30932474
DeepCCS	[M-2H]-	236.772	30932474
DeepCCS	[M+Na]+	213.009	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl-[12]-gingerol,2TMS,isomer #1	CCCCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3080.2	Semi standard non polar	33892256
Methyl-[12]-gingerol,2TMS,isomer #1	CCCCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2991.8	Standard non polar	33892256
Methyl-[12]-gingerol,2TMS,isomer #1	CCCCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3458.5	Standard polar	33892256
Methyl-[12]-gingerol,2TMS,isomer #2	CCCCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2998.2	Semi standard non polar	33892256
Methyl-[12]-gingerol,2TMS,isomer #2	CCCCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2931.3	Standard non polar	33892256
Methyl-[12]-gingerol,2TMS,isomer #2	CCCCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3376.3	Standard polar	33892256
Methyl-[12]-gingerol,2TBDMS,isomer #1	CCCCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3530.3	Semi standard non polar	33892256
Methyl-[12]-gingerol,2TBDMS,isomer #1	CCCCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3335.6	Standard non polar	33892256
Methyl-[12]-gingerol,2TBDMS,isomer #1	CCCCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3581.8	Standard polar	33892256
Methyl-[12]-gingerol,2TBDMS,isomer #2	CCCCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3477.1	Semi standard non polar	33892256
Methyl-[12]-gingerol,2TBDMS,isomer #2	CCCCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3260.7	Standard non polar	33892256
Methyl-[12]-gingerol,2TBDMS,isomer #2	CCCCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3514.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 10V, Positive-QTOF	splash10-004l-0209000000-a3d96841df8e95d0d868	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 20V, Positive-QTOF	splash10-0006-1922000000-2175064354b39a9c47fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 40V, Positive-QTOF	splash10-0006-3911000000-c944cda70e89d7c583ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 10V, Negative-QTOF	splash10-0006-0119000000-1798026a6d389e49375a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 20V, Negative-QTOF	splash10-052f-0935000000-978030e7ec9790884e51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 40V, Negative-QTOF	splash10-0005-1910000000-0b6b2824c52819b03ece	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 10V, Positive-QTOF	splash10-0f96-0309000000-100a2774d6f02bf8590e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 20V, Positive-QTOF	splash10-0r03-1966000000-57b1e2d21830ba27d302	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 40V, Positive-QTOF	splash10-0udi-4900000000-38a725eb2bdd50b32c4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 10V, Negative-QTOF	splash10-00dl-0109000000-5f3eadc15ff91b00bdb4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 20V, Negative-QTOF	splash10-052o-2935000000-7664d8ab355a7bf05dc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[12]-gingerol 40V, Negative-QTOF	splash10-0a4l-7912000000-76d49747d8181586e380	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

FDB007810

KNApSAcK ID

Not Available

Chemspider ID

59696448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Methyl-[12]-gingerol (HMDB0303111)

MOL for HMDB0303111 (Methyl-[12]-gingerol)

3D MOL for HMDB0303111 (Methyl-[12]-gingerol)

3D SDF for HMDB0303111 (Methyl-[12]-gingerol)

3D-SDF for HMDB0303111 (Methyl-[12]-gingerol)

PDB for HMDB0303111 (Methyl-[12]-gingerol)

3D PDB for HMDB0303111 (Methyl-[12]-gingerol)

SMILES for HMDB0303111 (Methyl-[12]-gingerol)

INCHI for HMDB0303111 (Methyl-[12]-gingerol)

Structure for HMDB0303111 (Methyl-[12]-gingerol)

3D Structure for HMDB0303111 (Methyl-[12]-gingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra