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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:02 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030954

Secondary Accession Numbers

HMDB30954

Metabolite Identification

Common Name

Grewinol

Description

Grewinol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Grewinol.

Structure

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


  Mrv0541 05061305372D          

 36 35  0  0  0  0            999 V2000
   10.5336   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
M  END

HMDB0030954
     RDKit          3D
Grewinol
104103  0  0  0  0  0  0  0  0999 V2000
  -10.7317   -1.5271   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1377   -1.3504   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5899   -0.2579   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2409   -0.0156    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9587    0.3390    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8300   -0.5945    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145   -0.0858    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -1.1132    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737   -0.7087    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297    0.6285    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    0.5738    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    1.9085    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.7331   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    0.6267   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    2.8805   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.2853   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    2.3759   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.0924   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.2216   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    2.0990    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.6141   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    0.2500    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.0232   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.0375   -1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -1.2843   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -1.2994    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -0.1649    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -0.0987    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.2779    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -1.0612    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6556   -2.1803    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241   -1.9208   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6227   -0.6487    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693   -0.4556   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324   -1.5810   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1004   -1.3156   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034   -2.0073   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1510   -2.2065   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2649   -0.5472   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5887   -2.3582   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7271   -1.2298   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7604   -0.3333   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5063    0.7236   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9994    0.7800    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6861   -0.9360    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6593    1.3588    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0726    0.6847    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182   -0.4674    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0210   -1.6047    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3213    0.8761    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163   -0.0052    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -1.2328    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8271   -2.1054    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.6014    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.4984    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486    1.4515    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.8575    2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2159    0.3545    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -0.1727    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    2.6240    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    2.3251    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    3.7921   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.7324   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    3.6601   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4485    2.9499   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    2.1084   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    0.2611   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6425    0.1747    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    1.4459    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    2.1702    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.1454   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    2.3598   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    1.6267   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -0.5347   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8918    0.8855   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.3676   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.5049   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -2.1223   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.2526    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -2.2517    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    0.8283    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -0.2883    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    0.0163   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    0.8277    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539   -2.2115    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -1.4570    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -0.0864    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.9183   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226   -3.1160    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908   -2.2727    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5876   -2.8214    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415   -1.8243   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710   -0.7092    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.2350    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3397    0.5160   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5646   -0.4171   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971   -2.5532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1534   -1.6363    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610   -0.4047   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330   -1.1787   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -2.2207   -0.8922 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
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  9 10  1  0
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 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 36104  1  0
M  END


  Mrv0541 05061305372D          

 36 35  0  0  0  0            999 V2000
   10.5336   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030954

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)CCCCCCCCC(=O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3

> <INCHI_KEY>
LJBLOIRMOMZGOI-UHFFFAOYSA-N

> <FORMULA>
C34H68O2

> <MOLECULAR_WEIGHT>
508.9025

> <EXACT_MASS>
508.52193142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.34271518551017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxytetratriacontan-13-one

> <ALOGPS_LOGP>
10.40

> <JCHEM_LOGP>
13.013124260333333

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748223652082014

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
160.54710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxytetratriacontan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030954
     RDKit          3D
Grewinol
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      19.663 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      63.674 -11.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.996 -11.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      62.340 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.330 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      61.007 -11.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.664 -11.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      59.673 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.997 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      58.339 -11.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.331 -11.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      57.006 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.665 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.672 -11.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.998 -11.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.338 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.332 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.005 -11.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.002 -12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.335 -11.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.666 -11.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.671 -12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.668 -11.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.669 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.999 -12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.337 -11.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.334 -12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.003 -11.233   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.333 -11.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.004 -12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.001 -11.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.336 -12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.667 -12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.670 -11.233   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      35.667 -13.543   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      47.670  -9.693   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   21                                                       
CONECT   18   16   22                                                       
CONECT   19   20   23                                                       
CONECT   20   19   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   33                                                       
CONECT   32   28   34                                                       
CONECT   33   29   31   35                                                  
CONECT   34   30   32   36                                                  
CONECT   35   33                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0030954
HETATM    1  C1  UNL     1     -10.732  -1.527  -1.893  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.138  -1.350  -1.511  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.590  -0.258  -0.655  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.241  -0.016   0.720  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.959   0.339   1.307  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.830  -0.595   1.167  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.614  -0.086   1.997  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.510  -1.113   1.804  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.274  -0.709   2.588  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.730   0.628   2.127  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.302   0.574   0.676  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.784   1.909   0.185  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.359   1.733  -1.238  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.414   0.627  -1.722  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.901   2.880  -2.002  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.510   3.285  -1.815  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.431   2.376  -2.176  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.200   1.092  -1.499  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.932   1.222  -0.014  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.234   2.099   0.270  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.510   1.614  -0.331  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.960   0.250   0.158  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.267  -0.023  -0.564  1.00  0.00           C  
HETATM   24  O2  UNL     1       3.010  -0.037  -1.924  1.00  0.00           O  
HETATM   25  C23 UNL     1       3.946  -1.284  -0.161  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.290  -1.299   1.321  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.174  -0.165   1.707  1.00  0.00           C  
HETATM   28  C26 UNL     1       6.496  -0.099   1.031  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.389  -1.278   1.280  1.00  0.00           C  
HETATM   30  C28 UNL     1       8.698  -1.061   0.525  1.00  0.00           C  
HETATM   31  C29 UNL     1       9.656  -2.180   0.742  1.00  0.00           C  
HETATM   32  C30 UNL     1      10.924  -1.921  -0.041  1.00  0.00           C  
HETATM   33  C31 UNL     1      11.623  -0.649   0.337  1.00  0.00           C  
HETATM   34  C32 UNL     1      12.869  -0.456  -0.473  1.00  0.00           C  
HETATM   35  C33 UNL     1      13.832  -1.581  -0.214  1.00  0.00           C  
HETATM   36  C34 UNL     1      15.100  -1.316  -1.046  1.00  0.00           C  
HETATM   37  H1  UNL     1     -10.703  -2.007  -2.933  1.00  0.00           H  
HETATM   38  H2  UNL     1     -10.151  -2.206  -1.232  1.00  0.00           H  
HETATM   39  H3  UNL     1     -10.265  -0.547  -2.045  1.00  0.00           H  
HETATM   40  H4  UNL     1     -12.589  -2.358  -1.157  1.00  0.00           H  
HETATM   41  H5  UNL     1     -12.727  -1.230  -2.499  1.00  0.00           H  
HETATM   42  H6  UNL     1     -13.760  -0.333  -0.668  1.00  0.00           H  
HETATM   43  H7  UNL     1     -12.506   0.724  -1.277  1.00  0.00           H  
HETATM   44  H8  UNL     1     -12.999   0.780   1.174  1.00  0.00           H  
HETATM   45  H9  UNL     1     -12.686  -0.936   1.329  1.00  0.00           H  
HETATM   46  H10 UNL     1     -10.659   1.359   0.833  1.00  0.00           H  
HETATM   47  H11 UNL     1     -11.073   0.685   2.396  1.00  0.00           H  
HETATM   48  H12 UNL     1      -9.418  -0.467   0.123  1.00  0.00           H  
HETATM   49  H13 UNL     1     -10.021  -1.605   1.470  1.00  0.00           H  
HETATM   50  H14 UNL     1      -8.321   0.876   1.542  1.00  0.00           H  
HETATM   51  H15 UNL     1      -8.916  -0.005   3.052  1.00  0.00           H  
HETATM   52  H16 UNL     1      -7.297  -1.233   0.725  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.827  -2.105   2.180  1.00  0.00           H  
HETATM   54  H18 UNL     1      -6.554  -0.601   3.655  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.538  -1.498   2.465  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.449   1.452   2.244  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.846   0.858   2.758  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.216   0.354   0.048  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.529  -0.173   0.471  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.656   2.624   0.193  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.965   2.325   0.779  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.581   3.792  -1.813  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.060   2.732  -3.119  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.424   3.660  -0.741  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.349   4.260  -2.408  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.448   2.950  -2.215  1.00  0.00           H  
HETATM   67  H31 UNL     1      -1.546   2.108  -3.295  1.00  0.00           H  
HETATM   68  H32 UNL     1      -1.868   0.261  -1.685  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.194   0.707  -1.909  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.642   0.175   0.308  1.00  0.00           H  
HETATM   71  H35 UNL     1      -1.822   1.446   0.589  1.00  0.00           H  
HETATM   72  H36 UNL     1       0.431   2.170   1.382  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.079   3.145  -0.132  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.318   2.360  -0.058  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.513   1.627  -1.458  1.00  0.00           H  
HETATM   76  H40 UNL     1       1.219  -0.535  -0.007  1.00  0.00           H  
HETATM   77  H41 UNL     1       2.151   0.356   1.255  1.00  0.00           H  
HETATM   78  H42 UNL     1       3.892   0.886  -0.360  1.00  0.00           H  
HETATM   79  H43 UNL     1       3.774   0.368  -2.415  1.00  0.00           H  
HETATM   80  H44 UNL     1       4.827  -1.505  -0.786  1.00  0.00           H  
HETATM   81  H45 UNL     1       3.224  -2.122  -0.323  1.00  0.00           H  
HETATM   82  H46 UNL     1       3.370  -1.253   1.902  1.00  0.00           H  
HETATM   83  H47 UNL     1       4.779  -2.252   1.532  1.00  0.00           H  
HETATM   84  H48 UNL     1       4.690   0.828   1.619  1.00  0.00           H  
HETATM   85  H49 UNL     1       5.388  -0.288   2.809  1.00  0.00           H  
HETATM   86  H50 UNL     1       6.417   0.016  -0.077  1.00  0.00           H  
HETATM   87  H51 UNL     1       7.009   0.828   1.373  1.00  0.00           H  
HETATM   88  H52 UNL     1       6.954  -2.211   0.870  1.00  0.00           H  
HETATM   89  H53 UNL     1       7.628  -1.457   2.337  1.00  0.00           H  
HETATM   90  H54 UNL     1       9.086  -0.086   0.924  1.00  0.00           H  
HETATM   91  H55 UNL     1       8.481  -0.918  -0.537  1.00  0.00           H  
HETATM   92  H56 UNL     1       9.223  -3.116   0.333  1.00  0.00           H  
HETATM   93  H57 UNL     1       9.891  -2.273   1.830  1.00  0.00           H  
HETATM   94  H58 UNL     1      11.588  -2.821   0.106  1.00  0.00           H  
HETATM   95  H59 UNL     1      10.641  -1.824  -1.121  1.00  0.00           H  
HETATM   96  H60 UNL     1      11.971  -0.709   1.413  1.00  0.00           H  
HETATM   97  H61 UNL     1      10.943   0.235   0.272  1.00  0.00           H  
HETATM   98  H62 UNL     1      13.340   0.516  -0.190  1.00  0.00           H  
HETATM   99  H63 UNL     1      12.565  -0.417  -1.544  1.00  0.00           H  
HETATM  100  H64 UNL     1      13.397  -2.553  -0.505  1.00  0.00           H  
HETATM  101  H65 UNL     1      14.153  -1.636   0.830  1.00  0.00           H  
HETATM  102  H66 UNL     1      15.561  -0.405  -0.627  1.00  0.00           H  
HETATM  103  H67 UNL     1      14.833  -1.179  -2.107  1.00  0.00           H  
HETATM  104  H68 UNL     1      15.743  -2.221  -0.892  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   14   15
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   25   78
CONECT   24   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36  102  103  104
END

HMDB0030954
     RDKit          3D
Grewinol
104103  0  0  0  0  0  0  0  0999 V2000
  -10.7317   -1.5271   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1377   -1.3504   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5899   -0.2579   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2409   -0.0156    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9587    0.3390    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8300   -0.5945    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145   -0.0858    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -1.1132    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737   -0.7087    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297    0.6285    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    0.5738    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    1.9085    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.7331   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    0.6267   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    2.8805   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.2853   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    2.3759   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.0924   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.2216   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    2.0990    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.6141   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    0.2500    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.0232   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.0375   -1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -1.2843   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -1.2994    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -0.1649    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -0.0987    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.2779    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -1.0612    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6556   -2.1803    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241   -1.9208   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6227   -0.6487    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693   -0.4556   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324   -1.5810   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1004   -1.3156   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034   -2.0073   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1510   -2.2065   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2649   -0.5472   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5887   -2.3582   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7271   -1.2298   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7604   -0.3333   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5063    0.7236   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9994    0.7800    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6861   -0.9360    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6593    1.3588    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0726    0.6847    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182   -0.4674    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0210   -1.6047    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3213    0.8761    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163   -0.0052    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -1.2328    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8271   -2.1054    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.6014    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.4984    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486    1.4515    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.8575    2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2159    0.3545    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -0.1727    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    2.6240    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    2.3251    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    3.7921   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.7324   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8221    1.4459    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    2.1702    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.1454   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    2.3598   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    1.6267   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -0.5347   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.3565    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.8855   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.3676   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.5049   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -2.1223   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.2526    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -2.2517    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    0.8283    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -0.2883    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    0.0163   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    0.8277    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539   -2.2115    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -1.4570    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -0.0864    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.9183   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226   -3.1160    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908   -2.2727    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5876   -2.8214    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415   -1.8243   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710   -0.7092    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.2350    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3397    0.5160   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5646   -0.4171   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971   -2.5532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1534   -1.6363    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610   -0.4047   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330   -1.1787   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -2.2207   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 36104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈O₂

Average Molecular Weight

508.9025

Monoisotopic Molecular Weight

508.52193142

IUPAC Name

22-hydroxytetratriacontan-13-one

Traditional Name

22-hydroxytetratriacontan-13-one

CAS Registry Number

61774-47-8

SMILES

CCCCCCCCCCCCC(O)CCCCCCCCC(=O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3

InChI Key

LJBLOIRMOMZGOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030954)
Membrane (HMDB: HMDB0030954)

Biofluid or Excreta

Urine (HMDB: HMDB0030954)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030954)

Source

Endogenous

Endogenous (HMDB: HMDB0030954)

Plant

Plant (HMDB: HMDB0030954)

Animal

Animal (HMDB: HMDB0030954)

Exogenous

Food

Food (HMDB: HMDB0030954)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030954)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030954)

Cellular process

Cell signaling (HMDB: HMDB0030954)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030954)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030954)

Nutrient

Nutrient (HMDB: HMDB0030954)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030954)

Emulsifier (HMDB: HMDB0030954)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	81 - 82 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.6e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.4	ALOGPS
logP	13.01	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	160.55 m³·mol⁻¹	ChemAxon
Polarizability	72.34 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	236.703	31661259
DarkChem	[M-H]-	235.053	31661259
DeepCCS	[M+H]+	234.246	30932474
DeepCCS	[M-H]-	231.696	30932474
DeepCCS	[M-2H]-	265.381	30932474
DeepCCS	[M+Na]+	240.734	30932474
AllCCS	[M+H]+	252.1	32859911
AllCCS	[M+H-H2O]+	250.7	32859911
AllCCS	[M+NH4]+	253.4	32859911
AllCCS	[M+Na]+	253.7	32859911
AllCCS	[M-H]-	230.8	32859911
AllCCS	[M+Na-2H]-	234.8	32859911
AllCCS	[M+HCOO]-	239.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Grewinol	CCCCCCCCCCCCC(O)CCCCCCCCC(=O)CCCCCCCCCCCC	3574.7	Standard polar	33892256
Grewinol	CCCCCCCCCCCCC(O)CCCCCCCCC(=O)CCCCCCCCCCCC	3783.8	Standard non polar	33892256
Grewinol	CCCCCCCCCCCCC(O)CCCCCCCCC(=O)CCCCCCCCCCCC	3800.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Grewinol,1TMS,isomer #1	CCCCCCCCCCCCC(=O)CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C	3867.2	Semi standard non polar	33892256
Grewinol,1TMS,isomer #2	CCCCCCCCCCCC=C(CCCCCCCCC(O)CCCCCCCCCCCC)O[Si](C)(C)C	3829.4	Semi standard non polar	33892256
Grewinol,1TMS,isomer #3	CCCCCCCCCCCCC(=CCCCCCCCC(O)CCCCCCCCCCCC)O[Si](C)(C)C	3830.8	Semi standard non polar	33892256
Grewinol,2TMS,isomer #1	CCCCCCCCCCCCC(=CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3854.7	Semi standard non polar	33892256
Grewinol,2TMS,isomer #1	CCCCCCCCCCCCC(=CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3705.6	Standard non polar	33892256
Grewinol,2TMS,isomer #2	CCCCCCCCCCCC=C(CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3852.9	Semi standard non polar	33892256
Grewinol,2TMS,isomer #2	CCCCCCCCCCCC=C(CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3705.5	Standard non polar	33892256
Grewinol,1TBDMS,isomer #1	CCCCCCCCCCCCC(=O)CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4082.0	Semi standard non polar	33892256
Grewinol,1TBDMS,isomer #2	CCCCCCCCCCCC=C(CCCCCCCCC(O)CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4168.7	Semi standard non polar	33892256
Grewinol,1TBDMS,isomer #3	CCCCCCCCCCCCC(=CCCCCCCCC(O)CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4168.1	Semi standard non polar	33892256
Grewinol,2TBDMS,isomer #1	CCCCCCCCCCCCC(=CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4439.9	Semi standard non polar	33892256
Grewinol,2TBDMS,isomer #1	CCCCCCCCCCCCC(=CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3934.7	Standard non polar	33892256
Grewinol,2TBDMS,isomer #2	CCCCCCCCCCCC=C(CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4440.2	Semi standard non polar	33892256
Grewinol,2TBDMS,isomer #2	CCCCCCCCCCCC=C(CCCCCCCCC(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3934.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Grewinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3951100000-30e7d4235d784729082c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grewinol GC-MS (1 TMS) - 70eV, Positive	splash10-02mi-6450950000-e27704604b20e2d8bfe9	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 10V, Positive-QTOF	splash10-0a4l-0100980000-14313a4a660cf840bc1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 20V, Positive-QTOF	splash10-0a4l-4942430000-650c51b2224d36fbea86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 40V, Positive-QTOF	splash10-0006-9653300000-cde9973a257519c4efa9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 10V, Negative-QTOF	splash10-0a4i-0000190000-f42d073504910785e4c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 20V, Negative-QTOF	splash10-0a4i-0213390000-12ac8b0ddcadcb87b570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 40V, Negative-QTOF	splash10-0904-2953000000-704a0f3efb45527c5e13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 10V, Negative-QTOF	splash10-0a4i-0000190000-e59d780b2427e4aef823	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 20V, Negative-QTOF	splash10-0a4r-0101690000-5f43be9081dd83c713bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 40V, Negative-QTOF	splash10-000i-0014900000-21e4ac237791fae9aa50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 10V, Positive-QTOF	splash10-006x-2001910000-9a9d93db9dff0fb7b970	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 20V, Positive-QTOF	splash10-00dl-5002900000-86a6824eeed36fd56381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grewinol 40V, Positive-QTOF	splash10-0a4l-9001000000-77f94d62326156cfbf16	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002932

KNApSAcK ID

Not Available

Chemspider ID

35013294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85877866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823871

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Grewinol (HMDB0030954)

MOL for HMDB0030954 (Grewinol)

3D MOL for HMDB0030954 (Grewinol)

3D SDF for HMDB0030954 (Grewinol)

3D-SDF for HMDB0030954 (Grewinol)

PDB for HMDB0030954 (Grewinol)

3D PDB for HMDB0030954 (Grewinol)

SMILES for HMDB0030954 (Grewinol)

INCHI for HMDB0030954 (Grewinol)

Structure for HMDB0030954 (Grewinol)

3D Structure for HMDB0030954 (Grewinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra