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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:54:13 UTC

Update Date

2021-09-23 06:54:13 UTC

HMDB ID

HMDB0302133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetoxy-[10]-gingerol

Description

(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate 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 very few articles have been published on (5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate.

Structure

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

  Mrv0541 02241212172D          

 28 28  0  0  0  0            999 V2000
   -4.3902    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6111    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 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
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
  9 23  2  0  0  0  0
 11 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 28  1  0  0  0  0
M  END

HMDB0302133
     RDKit          3D
Acetoxy-[10]-gingerol
 66 66  0  0  0  0  0  0  0  0999 V2000
    5.3189    1.6437   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162    1.0815    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.1046    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -1.1965    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -1.1315    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -2.5232    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.7150   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.2169   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.7868   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.0058   -1.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5421   -0.4994   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.2907   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.1434    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.5261   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.3415   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.6207   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.7517   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -1.4701   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -0.8921    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -1.7028    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    0.4870    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.0897    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    2.5038    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    1.2146   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.2598    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    1.5010    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.5864    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.4867   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.2476   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.7629   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.5441    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.5873   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    1.9183    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.0567    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.6357    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -1.7673    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.8051    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.5184    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.6284   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -3.0572   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -3.0979    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -3.8330   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -2.3197    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.6186   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -2.8018   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.2788   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.7269   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.0252   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -0.3222   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.5780   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.1900   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.1407   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.3660   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.8982   -2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.3019   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -2.5511   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -1.2109    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3119   -1.6788    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260   -2.7582    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0568    2.8613    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.8388    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.9579    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    2.2984    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.5971    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    2.1956    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    2.1316    2.1198 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 16  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  6
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
M  END

  Mrv0541 02241212172D          

 28 28  0  0  0  0            999 V2000
   -4.3902    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6111    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 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
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
  9 23  2  0  0  0  0
 11 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302133

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC[C@@H](CC(=O)CCC1=CC(OC)=C(C)C=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-23(28-20(3)25)18-22(26)16-15-21-14-13-19(2)24(17-21)27-4/h13-14,17,23H,5-12,15-16,18H2,1-4H3/t23-/m0/s1

> <INCHI_KEY>
KRNPXTSKQYTSGR-QHCPKHFHSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38303970691426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.652906592

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.634801581835177

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818950877209406

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
113.725

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302133
     RDKit          3D
Acetoxy-[10]-gingerol
 66 66  0  0  0  0  0  0  0  0999 V2000
    5.3189    1.6437   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162    1.0815    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.1046    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -1.1965    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -1.1315    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -2.5232    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.7150   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.2169   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.7868   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.0058   -1.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5421   -0.4994   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.2907   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.1434    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.5261   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.3415   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.6207   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.7517   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -1.4701   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -0.8921    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -1.7028    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    0.4870    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.0897    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    2.5038    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    1.2146   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.2598    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    1.5010    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.5864    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.4867   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.2476   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.7629   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.5441    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.5873   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    1.9183    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.0567    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.6357    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -1.7673    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.8051    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.5184    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.6284   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -3.0572   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -3.0979    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -3.8330   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -2.3197    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.6186   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -2.8018   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.2788   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.7269   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.0252   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -0.3222   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.5780   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.1900   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.1407   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.3660   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.8982   -2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.3019   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -2.5511   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -1.2109    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3119   -1.6788    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260   -2.7582    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0568    2.8613    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.8388    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.9579    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    2.2984    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.5971    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    2.1956    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    2.1316    2.1198 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 16  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  6
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  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      -8.195   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.529   0.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.529  -0.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.195  -1.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.861  -0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.861   0.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.528   1.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.194   0.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.860   1.760   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.527   0.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.193   1.760   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.141   0.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.474   1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.808   0.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.142   1.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.475   0.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.809   1.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.143   0.990   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.476   1.760   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.862   1.760   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.196   0.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.862  -1.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.860   3.300   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.193   3.300   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.141   4.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.141   5.610   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.474   3.300   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.810   0.990   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   22                                                  
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   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   28                                                       
CONECT   20    2   21                                                       
CONECT   21   20                                                            
CONECT   22    3                                                            
CONECT   23    9                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0302133
HETATM    1  C1  UNL     1       5.319   1.644  -0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.516   1.082   0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.300   0.105   1.219  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.678  -1.197   0.913  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.272  -1.131   0.344  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.744  -2.523   0.138  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.377  -2.715  -0.366  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.951  -2.217  -1.688  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.853  -0.787  -1.991  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.869   0.006  -1.176  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.542  -0.499  -1.333  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.476   0.291  -0.525  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.713  -0.143   0.614  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.143   1.526  -0.932  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.447   1.341  -1.661  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.470   0.621  -0.876  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.493  -0.752  -1.012  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.426  -1.470  -0.314  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.354  -0.892   0.527  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.360  -1.703   1.271  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.331   0.487   0.664  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.254   1.090   1.505  1.00  0.00           O  
HETATM   23  C21 UNL     1      -7.214   2.504   1.632  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.377   1.215  -0.051  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.284   0.260   0.103  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.573   1.501   0.643  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.005   1.586   2.049  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.452   2.487  -0.095  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.236   1.248  -1.564  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.518   2.763  -0.644  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.414   1.544   0.089  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.156   0.587  -0.650  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.169   1.918   0.560  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.304  -0.057   1.738  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.709   0.636   2.039  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.316  -1.767   0.192  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.606  -1.805   1.866  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.681  -0.518   1.028  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.389  -0.628  -0.621  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.489  -3.057  -0.544  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.879  -3.098   1.115  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.130  -3.833  -0.330  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.691  -2.320   0.461  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.747  -2.619  -2.422  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.048  -2.802  -2.074  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.811  -0.279  -2.045  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.485  -0.727  -3.101  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.831   1.025  -1.685  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.812  -0.322  -2.414  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.643  -1.578  -1.179  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.483   2.190  -1.529  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.390   2.141  -0.014  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.869   2.366  -1.859  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.314   0.898  -2.669  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.807  -1.302  -1.648  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.470  -2.551  -0.399  1.00  0.00           H  
HETATM   57  H29 UNL     1      -7.532  -1.211   2.235  1.00  0.00           H  
HETATM   58  H30 UNL     1      -8.312  -1.679   0.700  1.00  0.00           H  
HETATM   59  H31 UNL     1      -7.026  -2.758   1.374  1.00  0.00           H  
HETATM   60  H32 UNL     1      -8.057   2.861   2.268  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.271   2.839   2.122  1.00  0.00           H  
HETATM   62  H34 UNL     1      -7.228   2.958   0.625  1.00  0.00           H  
HETATM   63  H35 UNL     1      -5.366   2.298   0.064  1.00  0.00           H  
HETATM   64  H36 UNL     1       2.157   0.597   2.503  1.00  0.00           H  
HETATM   65  H37 UNL     1       1.249   2.196   2.602  1.00  0.00           H  
HETATM   66  H38 UNL     1       2.970   2.132   2.120  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   25   48
CONECT   11   12   49   50
CONECT   12   13   13   14
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   24
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   21
CONECT   20   57   58   59
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   60   61   62
CONECT   24   63
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   64   65   66
END

HMDB0302133
     RDKit          3D
Acetoxy-[10]-gingerol
 66 66  0  0  0  0  0  0  0  0999 V2000
    5.3189    1.6437   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162    1.0815    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.1046    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -1.1965    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -1.1315    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -2.5232    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.7150   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.2169   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.7868   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.0058   -1.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5421   -0.4994   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.2907   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.1434    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.5261   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.3415   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.6207   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.7517   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -1.4701   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -0.8921    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -1.7028    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    0.4870    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.0897    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    2.5038    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    1.2146   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.2598    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    1.5010    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.5864    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.4867   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.2476   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.7629   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.5441    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.5873   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    1.9183    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.0567    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.6357    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -1.7673    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.8051    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.5184    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.6284   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -3.0572   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -3.0979    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -3.8330   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -2.3197    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.6186   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -2.8018   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.2788   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.7269   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.0252   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -0.3222   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.5780   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.1900   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.1407   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.3660   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.8982   -2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.3019   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -2.5511   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -1.2109    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3119   -1.6788    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260   -2.7582    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0568    2.8613    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.8388    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.9579    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    2.2984    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.5971    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    2.1956    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    2.1316    2.1198 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 16  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  6
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S)-1-(3-Methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₈O₄

Average Molecular Weight

390.5561

Monoisotopic Molecular Weight

390.277009704

IUPAC Name

(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate

Traditional Name

(5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@H](CC(=O)CCC1=CC(OC)=C(C)C=C1)OC(C)=O

InChI Identifier

InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-23(28-20(3)25)18-22(26)16-15-21-14-13-19(2)24(17-21)27-4/h13-14,17,23H,5-12,15-16,18H2,1-4H3/t23-/m0/s1

InChI Key

KRNPXTSKQYTSGR-QHCPKHFHSA-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302133)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.21	ALOGPS
logP	6.65	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	18.63	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	113.72 m³·mol⁻¹	ChemAxon
Polarizability	47.38 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]+	204.707	32859911
AllCCS	[M+H-H2O]+	202.25	32859911
AllCCS	[M+Na]+	207.623	32859911
AllCCS	[M+NH4]+	206.974	32859911
AllCCS	[M-H]-	203.137	32859911
AllCCS	[M+Na-2H]-	205.397	32859911
AllCCS	[M+HCOO]-	208.038	32859911
DeepCCS	[M+H]+	205.542	30932474
DeepCCS	[M-H]-	202.87	30932474
DeepCCS	[M-2H]-	237.75	30932474
DeepCCS	[M+Na]+	214.038	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetoxy-[10]-gingerol,1TMS,isomer #1	CCCCCCCCC[C@@H](CC(=CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	2934.7	Semi standard non polar	33892256
Acetoxy-[10]-gingerol,1TMS,isomer #1	CCCCCCCCC[C@@H](CC(=CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	2854.2	Standard non polar	33892256
Acetoxy-[10]-gingerol,1TMS,isomer #1	CCCCCCCCC[C@@H](CC(=CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	3401.3	Standard polar	33892256
Acetoxy-[10]-gingerol,1TMS,isomer #2	CCCCCCCCC[C@@H](C=C(CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	2870.4	Semi standard non polar	33892256
Acetoxy-[10]-gingerol,1TMS,isomer #2	CCCCCCCCC[C@@H](C=C(CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	2791.1	Standard non polar	33892256
Acetoxy-[10]-gingerol,1TMS,isomer #2	CCCCCCCCC[C@@H](C=C(CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C)OC(C)=O	3345.2	Standard polar	33892256
Acetoxy-[10]-gingerol,1TBDMS,isomer #1	CCCCCCCCC[C@@H](CC(=CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	3157.7	Semi standard non polar	33892256
Acetoxy-[10]-gingerol,1TBDMS,isomer #1	CCCCCCCCC[C@@H](CC(=CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	3051.4	Standard non polar	33892256
Acetoxy-[10]-gingerol,1TBDMS,isomer #1	CCCCCCCCC[C@@H](CC(=CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	3476.6	Standard polar	33892256
Acetoxy-[10]-gingerol,1TBDMS,isomer #2	CCCCCCCCC[C@@H](C=C(CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	3097.9	Semi standard non polar	33892256
Acetoxy-[10]-gingerol,1TBDMS,isomer #2	CCCCCCCCC[C@@H](C=C(CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	2974.3	Standard non polar	33892256
Acetoxy-[10]-gingerol,1TBDMS,isomer #2	CCCCCCCCC[C@@H](C=C(CCC1=CC=C(C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC(C)=O	3424.9	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 - Acetoxy-[10]-gingerol 10V, Positive-QTOF	splash10-0007-0209000000-725958c3cb942f7eea62	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 20V, Positive-QTOF	splash10-002k-1903000000-24a120a24ef6d0ab5356	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 40V, Positive-QTOF	splash10-0006-4901000000-eb1351b651b51eeb1794	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 10V, Negative-QTOF	splash10-000i-1119000000-2578243489cf8a185c94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 20V, Negative-QTOF	splash10-0a4s-3439000000-1fa7e5447f17572fc208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 40V, Negative-QTOF	splash10-0bu3-9758000000-04453955db2ebb3d06e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 10V, Positive-QTOF	splash10-01qj-0219000000-0537e3dee5a7295c6885	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 20V, Positive-QTOF	splash10-01q3-9847000000-51526fcdf0165f4c954e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 40V, Positive-QTOF	splash10-001r-9800000000-882a0f3b69b225456f75	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 10V, Negative-QTOF	splash10-0a4i-9003000000-21489b445d3107fbdf03	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoxy-[10]-gingerol 40V, Negative-QTOF	splash10-0a4l-9010000000-3ed22e08284e5be0b03b	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

FDB001894

KNApSAcK ID

Not Available

Chemspider ID

59696291

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 Acetoxy-[10]-gingerol (HMDB0302133)

MOL for HMDB0302133 (Acetoxy-[10]-gingerol)

3D MOL for HMDB0302133 (Acetoxy-[10]-gingerol)

3D SDF for HMDB0302133 (Acetoxy-[10]-gingerol)

3D-SDF for HMDB0302133 (Acetoxy-[10]-gingerol)

PDB for HMDB0302133 (Acetoxy-[10]-gingerol)

3D PDB for HMDB0302133 (Acetoxy-[10]-gingerol)

SMILES for HMDB0302133 (Acetoxy-[10]-gingerol)

INCHI for HMDB0302133 (Acetoxy-[10]-gingerol)

Structure for HMDB0302133 (Acetoxy-[10]-gingerol)

3D Structure for HMDB0302133 (Acetoxy-[10]-gingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra