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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:00 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029987

Secondary Accession Numbers

HMDB29987

Metabolite Identification

Common Name

(+)-11-Hydroxy-9-triacontanone

Description

(+)-11-Hydroxy-9-triacontanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (+)-11-Hydroxy-9-triacontanone.

Structure

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


  Mrv0541 05061304572D          

 32 31  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
M  END

HMDB0029987
     RDKit          3D
(+)-11-Hydroxy-9-triacontanone
 92 91  0  0  0  0  0  0  0  0999 V2000
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 32 91  1  0
 32 92  1  0
M  END


  Mrv0541 05061304572D          

 32 31  0  0  0  0            999 V2000
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    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029987

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-30(32)28-29(31)26-24-22-10-8-6-4-2/h30,32H,3-28H2,1-2H3

> <INCHI_KEY>
JEVBMUVAWTUWJK-UHFFFAOYSA-N

> <FORMULA>
C30H60O2

> <MOLECULAR_WEIGHT>
452.7962

> <EXACT_MASS>
452.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.98055937978194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxytriacontan-9-one

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
11.390757060333332

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.196888177447608

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041232406706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646980796618

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
141.9891

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxytriacontan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029987
     RDKit          3D
(+)-11-Hydroxy-9-triacontanone
 92 91  0  0  0  0  0  0  0  0999 V2000
   -9.7011    3.5267    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    4.0537    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662    3.4563    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    1.9562    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760    1.1861    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590   -0.2836    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7441   -0.6993    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214   -2.1958    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276   -2.6706   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026   -2.3989   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -3.1082   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.9105   -2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.4851   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.2490   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.9361   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -1.4978   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.2782   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.9631    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.7882    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -2.5360    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -3.3897    0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -1.1249    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.9752   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -0.5592   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -1.3125    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -0.0260    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    0.9574   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    2.2446   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    2.0231    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    3.1365    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    4.2995    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968    5.0648   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0481    2.5441    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    3.4427    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432    4.2385    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104    5.1444    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487    3.5694   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2008    3.7637    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243    3.8250    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    1.6854    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5316    1.7283    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    1.3895    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    1.4258    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -0.8659    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -0.6242    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.4874   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208   -0.2458   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879   -2.3456    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306   -2.7158    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -3.7631   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1014   -2.1196   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532   -1.3103   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -2.8413   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661   -4.1810   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -2.6532   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -3.5683   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -3.2735   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -0.8872   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -1.0962   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.5865   -3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1623   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.6129   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -3.0403   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4158   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -1.6215   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -3.3486   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.0814   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2382    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -0.8942    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -3.8763    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -2.5335    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.7333   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -4.3129    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.0781    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.3585    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -1.7848   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -1.9878    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027    0.4075    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756   -0.3428    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    0.6078   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    1.2989   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    2.9540   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    2.6783    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    1.1559    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    1.5731   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900    2.6848    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9398    3.5504    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3997    4.9694    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    3.8977   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    4.8131    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    4.9563   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    6.1671   -0.1477 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 32 92  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -21.917 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.759 -11.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.584 -11.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.426 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.250 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.092 -11.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.916 -11.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.758 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.583 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.425 -11.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.249 -11.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.915 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.582 -11.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.248 -12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.914 -11.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.581 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.247 -11.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.913 -12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.579 -11.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.246 -12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.912 -11.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.091 -12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.578 -12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.757 -11.233   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.755 -11.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.424 -12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.089 -12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.756 -12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.090 -11.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.423 -11.233   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.090  -9.693   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.423  -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   22                                                       
CONECT   11    9   12                                                       
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   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   10   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   29                                                       
CONECT   27   25   30                                                       
CONECT   28   29   30                                                       
CONECT   29   26   28   31                                                  
CONECT   30   27   28   32                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0029987
HETATM    1  C1  UNL     1      -9.701   3.527   1.670  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.537   4.054   0.823  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.266   3.456   1.443  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.430   1.956   1.350  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.276   1.186   1.912  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.559  -0.284   1.766  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.744  -0.699   0.315  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.021  -2.196   0.351  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.228  -2.671  -1.055  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.003  -2.399  -1.884  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.835  -3.108  -1.284  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.538  -2.911  -2.068  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.138  -1.485  -2.157  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.862  -1.249  -2.914  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.676  -1.936  -2.323  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.393  -1.498  -0.904  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.830  -2.278  -0.450  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.244  -1.963   0.951  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.454  -2.788   1.288  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.634  -2.536   0.408  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.660  -3.390   0.866  1.00  0.00           O  
HETATM   22  C21 UNL     1       4.194  -1.125   0.631  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.347  -0.975  -0.283  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.136  -0.559  -1.412  1.00  0.00           O  
HETATM   25  C23 UNL     1       6.713  -1.312   0.138  1.00  0.00           C  
HETATM   26  C24 UNL     1       7.423  -0.026   0.566  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.485   0.957  -0.549  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.188   2.245  -0.077  1.00  0.00           C  
HETATM   29  C27 UNL     1       9.578   2.023   0.358  1.00  0.00           C  
HETATM   30  C28 UNL     1      10.381   3.136   0.891  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.623   4.299   0.010  1.00  0.00           C  
HETATM   32  C30 UNL     1       9.397   5.065  -0.339  1.00  0.00           C  
HETATM   33  H1  UNL     1     -10.048   2.544   1.272  1.00  0.00           H  
HETATM   34  H2  UNL     1      -9.379   3.443   2.723  1.00  0.00           H  
HETATM   35  H3  UNL     1     -10.543   4.238   1.541  1.00  0.00           H  
HETATM   36  H4  UNL     1      -8.510   5.144   0.793  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.649   3.569  -0.165  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.201   3.764   2.494  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.424   3.825   0.824  1.00  0.00           H  
HETATM   40  H8  UNL     1      -8.328   1.685   1.948  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.532   1.728   0.276  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.182   1.390   3.003  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.308   1.426   1.440  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.675  -0.866   2.132  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.427  -0.624   2.333  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.780  -0.487  -0.203  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.621  -0.246  -0.165  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.988  -2.346   0.930  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.231  -2.716   0.914  1.00  0.00           H  
HETATM   50  H18 UNL     1      -7.491  -3.763  -1.094  1.00  0.00           H  
HETATM   51  H19 UNL     1      -8.101  -2.120  -1.474  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.853  -1.310  -2.011  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.238  -2.841  -2.910  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.066  -4.181  -1.238  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.641  -2.653  -0.269  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.795  -3.568  -1.586  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.745  -3.273  -3.114  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.965  -0.887  -2.587  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.995  -1.096  -1.120  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.035  -1.587  -3.956  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.658  -0.162  -2.981  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.214  -1.613  -2.924  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.709  -3.040  -2.421  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.135  -0.416  -0.924  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.241  -1.621  -0.225  1.00  0.00           H  
HETATM   66  H34 UNL     1       0.565  -3.349  -0.509  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.606  -2.081  -1.202  1.00  0.00           H  
HETATM   68  H36 UNL     1       0.449  -2.238   1.650  1.00  0.00           H  
HETATM   69  H37 UNL     1       1.469  -0.894   1.116  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.240  -3.876   1.286  1.00  0.00           H  
HETATM   71  H39 UNL     1       2.766  -2.533   2.333  1.00  0.00           H  
HETATM   72  H40 UNL     1       3.455  -2.733  -0.663  1.00  0.00           H  
HETATM   73  H41 UNL     1       4.526  -4.313   0.581  1.00  0.00           H  
HETATM   74  H42 UNL     1       4.507  -1.078   1.690  1.00  0.00           H  
HETATM   75  H43 UNL     1       3.415  -0.359   0.427  1.00  0.00           H  
HETATM   76  H44 UNL     1       7.276  -1.785  -0.669  1.00  0.00           H  
HETATM   77  H45 UNL     1       6.647  -1.988   1.026  1.00  0.00           H  
HETATM   78  H46 UNL     1       6.803   0.408   1.383  1.00  0.00           H  
HETATM   79  H47 UNL     1       8.376  -0.343   0.993  1.00  0.00           H  
HETATM   80  H48 UNL     1       8.071   0.608  -1.416  1.00  0.00           H  
HETATM   81  H49 UNL     1       6.485   1.299  -0.884  1.00  0.00           H  
HETATM   82  H50 UNL     1       8.156   2.954  -0.959  1.00  0.00           H  
HETATM   83  H51 UNL     1       7.551   2.678   0.708  1.00  0.00           H  
HETATM   84  H52 UNL     1       9.596   1.156   1.086  1.00  0.00           H  
HETATM   85  H53 UNL     1      10.159   1.573  -0.526  1.00  0.00           H  
HETATM   86  H54 UNL     1      11.390   2.685   1.207  1.00  0.00           H  
HETATM   87  H55 UNL     1       9.940   3.550   1.858  1.00  0.00           H  
HETATM   88  H56 UNL     1      11.400   4.969   0.479  1.00  0.00           H  
HETATM   89  H57 UNL     1      11.060   3.898  -0.958  1.00  0.00           H  
HETATM   90  H58 UNL     1       8.532   4.813   0.297  1.00  0.00           H  
HETATM   91  H59 UNL     1       9.116   4.956  -1.393  1.00  0.00           H  
HETATM   92  H60 UNL     1       9.643   6.167  -0.148  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
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   22   72
CONECT   21   73
CONECT   22   23   74   75
CONECT   23   24   24   25
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   90   91   92
END

HMDB0029987
     RDKit          3D
(+)-11-Hydroxy-9-triacontanone
 92 91  0  0  0  0  0  0  0  0999 V2000
   -9.7011    3.5267    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    4.0537    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662    3.4563    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    1.9562    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760    1.1861    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590   -0.2836    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7441   -0.6993    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214   -2.1958    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276   -2.6706   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026   -2.3989   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -3.1082   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.9105   -2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.4851   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.2490   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.9361   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -1.4978   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.2782   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.9631    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.7882    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -2.5360    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -3.3897    0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -1.1249    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.9752   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -0.5592   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -1.3125    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -0.0260    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    0.9574   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    2.2446   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    2.0231    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    3.1365    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    4.2995    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968    5.0648   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0481    2.5441    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    3.4427    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432    4.2385    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104    5.1444    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487    3.5694   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2008    3.7637    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243    3.8250    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    1.6854    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5316    1.7283    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    1.3895    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    1.4258    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -0.8659    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -0.6242    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.4874   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208   -0.2458   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879   -2.3456    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306   -2.7158    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -3.7631   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1014   -2.1196   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532   -1.3103   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -2.8413   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661   -4.1810   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -2.6532   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -3.5683   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -3.2735   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -0.8872   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -1.0962   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.5865   -3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1623   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.6129   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -3.0403   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4158   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -1.6215   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -3.3486   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.0814   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2382    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -0.8942    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -3.8763    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -2.5335    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.7333   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -4.3129    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.0781    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.3585    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -1.7848   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -1.9878    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027    0.4075    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756   -0.3428    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    0.6078   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    1.2989   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    2.9540   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    2.6783    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    1.1559    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    1.5731   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900    2.6848    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9398    3.5504    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3997    4.9694    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    3.8977   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    4.8131    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    4.9563   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    6.1671   -0.1477 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 32 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₆₀O₂

Average Molecular Weight

452.7962

Monoisotopic Molecular Weight

452.459331164

IUPAC Name

11-hydroxytriacontan-9-one

Traditional Name

11-hydroxytriacontan-9-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC

InChI Identifier

InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-30(32)28-29(31)26-24-22-10-8-6-4-2/h30,32H,3-28H2,1-2H3

InChI Key

JEVBMUVAWTUWJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Beta-hydroxy ketone
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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029987)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029987)

Source

Endogenous

Endogenous (HMDB: HMDB0029987)

Plant

Plant (HMDB: HMDB0029987)

Animal

Animal (HMDB: HMDB0029987)

Exogenous

Food

Food (HMDB: HMDB0029987)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029987)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029987)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029987)

Lipid metabolism pathway (HMDB: HMDB0029987)

Cellular process

Cell signaling (HMDB: HMDB0029987)

Biochemical process

Lipid transport (HMDB: HMDB0029987)

Role

Biological role

Energy source (HMDB: HMDB0029987)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029987)

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
Water Solubility	1.9e-05 g/L	ALOGPS
logP	9.91	ALOGPS
logP	11.39	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	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	27	ChemAxon
Refractivity	141.99 m³·mol⁻¹	ChemAxon
Polarizability	62.98 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]+	221.164	31661259
DarkChem	[M-H]-	221.807	31661259
DeepCCS	[M+H]+	219.83	30932474
DeepCCS	[M-H]-	217.28	30932474
DeepCCS	[M-2H]-	250.482	30932474
DeepCCS	[M+Na]+	226.173	30932474
AllCCS	[M+H]+	238.9	32859911
AllCCS	[M+H-H2O]+	237.2	32859911
AllCCS	[M+NH4]+	240.5	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	224.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.73 minutes	32390414
Predicted by Siyang on May 30, 2022	36.2388 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	56.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4506.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1012.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	393.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	479.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	851.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1613.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1436.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3411.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	904.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2938.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1205.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	741.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	830.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	782.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-11-Hydroxy-9-triacontanone	CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC	3415.8	Standard polar	33892256
(+)-11-Hydroxy-9-triacontanone	CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC	3370.3	Standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone	CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC	3358.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-11-Hydroxy-9-triacontanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(=O)CCCCCCCC)O[Si](C)(C)C	3360.5	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,1TMS,isomer #2	CCCCCCCC=C(CC(O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3460.1	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(O)C=C(CCCCCCCC)O[Si](C)(C)C	3380.4	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TMS,isomer #1	CCCCCCCC=C(CC(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3420.9	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TMS,isomer #1	CCCCCCCC=C(CC(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3349.1	Standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(C=C(CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3413.9	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(C=C(CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3318.3	Standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(=O)CCCCCCCC)O[Si](C)(C)C(C)(C)C	3626.1	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,1TBDMS,isomer #2	CCCCCCCC=C(CC(O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3737.8	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(O)C=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C	3712.3	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TBDMS,isomer #1	CCCCCCCC=C(CC(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3936.7	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TBDMS,isomer #1	CCCCCCCC=C(CC(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3616.7	Standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(C=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3991.0	Semi standard non polar	33892256
(+)-11-Hydroxy-9-triacontanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(C=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3574.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-11-Hydroxy-9-triacontanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5926200000-2cc7440e8d44bdd5eb62	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-11-Hydroxy-9-triacontanone GC-MS (1 TMS) - 70eV, Positive	splash10-06vr-8580920000-eb890895415e3fbc63b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-11-Hydroxy-9-triacontanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 10V, Positive-QTOF	splash10-0f79-0011900000-b9fae51445e2c0910e02	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 20V, Positive-QTOF	splash10-0fe3-3895400000-b714b45b98dd435ab615	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 40V, Positive-QTOF	splash10-0006-4696000000-8aa7d30ab0577d6a0579	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 10V, Negative-QTOF	splash10-0udi-0100900000-9d44766da7df7e33d549	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 20V, Negative-QTOF	splash10-0pb9-1953600000-885202c1c716f32c5202	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 40V, Negative-QTOF	splash10-0a4l-9643000000-df5cc774e5d51a85584a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 10V, Negative-QTOF	splash10-0udi-0000900000-69e8af98f776b7ce7630	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 20V, Negative-QTOF	splash10-0ue9-0200900000-aa36b335a44e4a09ef5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 40V, Negative-QTOF	splash10-0a7v-9505200000-0751bdfa2bf3ebe44dce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 10V, Positive-QTOF	splash10-0udr-2000900000-a8a7b8ffe6f92d339722	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 20V, Positive-QTOF	splash10-0670-8110900000-00b0df5840a481169192	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-11-Hydroxy-9-triacontanone 40V, Positive-QTOF	splash10-0a4l-9100000000-b065fb5cd070dd7bc576	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

FDB001275

KNApSAcK ID

Not Available

Chemspider ID

35013114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750939

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

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 (+)-11-Hydroxy-9-triacontanone (HMDB0029987)

MOL for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

3D MOL for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

3D SDF for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

3D-SDF for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

PDB for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

3D PDB for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

SMILES for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

INCHI for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

Structure for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

3D Structure for HMDB0029987 ((+)-11-Hydroxy-9-triacontanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra