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Showing metabocard for Tritriacontyl octacosanoate (HMDB0041479)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:09 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041479
Secondary Accession Numbers
  • HMDB41479
Metabolite Identification
Common NameTritriacontyl octacosanoate
DescriptionTritriacontyl octacosanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review a significant number of articles have been published on Tritriacontyl octacosanoate.
Structure
Data?1563863668
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041479 (Tritriacontyl octacosanoate)


  Mrv0541 05061312422D          

 63 62  0  0  0  0            999 V2000
  -20.4039  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1788  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6895  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4643  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7498  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2605  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0354  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5461  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3209  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8316  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8920  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4026  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1775  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6882  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8290  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4001  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6856  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9711  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2566  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  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
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 17 15  1  0  0  0  0
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 63 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041479 (Tritriacontyl octacosanoate)

HMDB0041479
     RDKit          3D
Tritriacontyl octacosanoate
185184  0  0  0  0  0  0  0  0999 V2000
   -1.9676   -4.6320   -9.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -5.4147   -8.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -4.6260   -7.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -3.5704   -6.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.3828   -7.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -1.4627   -7.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3175   -8.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.5984   -7.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    1.5116   -6.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    2.2860   -6.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    1.5103   -5.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    1.3452   -3.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.7809   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.6445   -3.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -0.7544   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -2.1302   -3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.1872   -2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -4.5199   -2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4566   -5.3576   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -5.0773   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.7963    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -4.4243    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -3.1863    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -2.7342    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -1.4791    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7717   -0.4110    2.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.5095    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.7892    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    2.5872    2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8525    6.4937   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    5.5854   -2.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8158    4.2104    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    4.9535    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7870    1.4016    5.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.8201    6.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.7273    7.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.0611    8.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    1.8831    9.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.0678    9.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.9512   10.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    0.2910   11.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.1087   11.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -5.2287  -10.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -4.3921   -9.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -3.6947   -9.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -6.1549   -8.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -6.0519   -7.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -4.2557   -7.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -5.3524   -6.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -4.0922   -6.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -3.2857   -5.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.5879   -8.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.7671   -6.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -2.0173   -8.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.0944   -6.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9364    0.2541   -8.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.2858   -8.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.0468   -7.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.8654   -6.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.2287   -7.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.5953   -7.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.2630   -5.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    0.5649   -5.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    2.0891   -5.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.3411   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    0.7097   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.4190   -3.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.8806   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -1.0255   -4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.3280   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.0331   -3.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.3836   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041479 (Tritriacontyl octacosanoate)


  Mrv0541 05061312422D          

 63 62  0  0  0  0            999 V2000
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  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
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  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
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 54  1  0  0  0  0
 57 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 57  1  0  0  0  0
 60 58  1  0  0  0  0
 61 59  1  0  0  0  0
 62 61  2  0  0  0  0
 63 60  1  0  0  0  0
 63 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041479

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3

> <INCHI_KEY>
INEGPTBZICBFNP-UHFFFAOYSA-N

> <FORMULA>
C61H122O2

> <MOLECULAR_WEIGHT>
887.6202

> <EXACT_MASS>
886.944483148

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
130.4587550403093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontyl octacosanoate

> <ALOGPS_LOGP>
11.15

> <JCHEM_LOGP>
25.953691113333335

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
284.36729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontyl octacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041479 (Tritriacontyl octacosanoate)

HMDB0041479
     RDKit          3D
Tritriacontyl octacosanoate
185184  0  0  0  0  0  0  0  0999 V2000
   -1.9676   -4.6320   -9.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -5.4147   -8.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -4.6260   -7.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -3.5704   -6.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.3828   -7.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -1.4627   -7.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3175   -8.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.5984   -7.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    1.5116   -6.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    2.2860   -6.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    1.5103   -5.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    1.3452   -3.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.7809   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.6445   -3.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -0.7544   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -2.1302   -3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.1872   -2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -4.5199   -2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -5.6619   -2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -5.3576   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -5.0773   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.7963    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -4.4243    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -3.1863    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -2.7342    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -1.4791    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -0.8366    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.4110    2.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.5095    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.7892    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    2.5872    2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    3.8612    2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    3.6817    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    4.8900    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    4.8589   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    3.7025   -1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    5.9853   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    6.4937   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    5.5854   -2.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    4.5138   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    5.1953   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    4.2104    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    4.9535    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    4.0275    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    2.9538    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    2.0430    3.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.9215    2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793   -0.1056    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.9305    4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.7842    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.0812    3.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -0.2351    4.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.5953    3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.5959    4.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.4016    5.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.8201    6.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.7273    7.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.0611    8.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    1.8831    9.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.0678    9.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.9512   10.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    0.2910   11.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.1087   11.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -5.2287  -10.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -4.3921   -9.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -3.6947   -9.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -6.1549   -8.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -6.0519   -7.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -4.2557   -7.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -5.3524   -6.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -4.0922   -6.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -3.2857   -5.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.5879   -8.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.7671   -6.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -2.0173   -8.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.0944   -6.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -0.7116   -9.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.2541   -8.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.2858   -8.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.0468   -7.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.8654   -6.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.2287   -7.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.5953   -7.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.2630   -5.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    0.5649   -5.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    2.0891   -5.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.3411   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    0.7097   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.4190   -3.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.8806   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -1.0255   -4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.3280   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.0331   -3.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.3836   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -2.3902   -4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -2.1177   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -3.2173   -3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.9502   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -4.7785   -4.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -4.4059   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -6.6139   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -5.7422   -2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -4.5164   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -6.2401   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -4.2285   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -5.9800   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -5.6854    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -3.9583    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -4.2389    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -5.2953    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -3.3818    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.3765    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -3.5351    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.5702    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.7620    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -1.8048    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.0463    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.6113    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.3284    3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.1462    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    0.7891    4.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.0618    3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    2.3886    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.5447    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    1.9287    2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    2.8063    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    4.5278    2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    4.3773    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    3.2748    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    2.9533    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    5.8192   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    6.9140   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    7.3439   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.0152   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    5.1536   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    6.2240   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    3.9922   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    3.7671   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    5.8512   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    5.8223   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    3.5434   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    3.6597    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    5.4750    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    5.7363    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    3.5921    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    4.6142    3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    3.3873    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    2.3278    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    1.8633    3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    2.7167    3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    0.5405    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    1.4345    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5638    0.3769    3.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -0.8408    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -0.3563    5.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.6281    4.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.3470    4.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -2.6063    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -1.9182    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.5255    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.1663    4.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.0633    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.1342    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    1.0673    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    2.3723    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    2.2838    3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.9542    5.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    2.4530    5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.2368    6.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    1.3582    7.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.0538    7.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.3167    8.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    2.6220    8.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.6570    7.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.3240   10.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    2.8434    9.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    1.6917    8.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.0803    8.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    1.9564   10.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    0.3534   10.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.8901   11.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    0.1802   12.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -1.8695   11.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.1521   11.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.3247   10.1724 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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M  END
Download

PDB for HMDB0041479 (Tritriacontyl octacosanoate)

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     -38.087 -21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.267 -20.569   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -36.754 -20.569   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.933 -21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -35.420 -21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.600 -20.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -34.086 -20.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.266 -21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -32.753 -21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.932 -20.569   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -31.419 -20.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.599 -21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -30.085 -21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.265 -20.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -28.752 -20.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.931 -21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -27.418 -21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.598 -20.569   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.084 -20.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.264 -21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.751 -21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.930 -20.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -23.417 -20.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.597 -21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.083 -21.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.263 -20.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.749 -20.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.929 -21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.416 -21.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.082 -20.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.748 -21.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.415 -20.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.081 -21.339   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.747 -20.569   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.596 -20.569   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.414 -21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.262 -21.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.080 -20.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.928 -20.569   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.746 -21.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.595 -21.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.413 -20.569   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.261 -20.569   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.079 -21.339   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.927 -21.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.745 -20.569   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.594 -20.569   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.412 -21.339   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.260 -21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.078 -20.569   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.926 -20.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.744 -21.339   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.593 -21.339   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.589 -20.569   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.259 -20.569   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.923 -21.339   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.925 -21.339   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.257 -20.569   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.591 -20.569   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.590 -21.339   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.258 -21.339   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.258 -22.879   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.924 -20.569   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   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   35                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   36                                                       
CONECT   35   28   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   44                                                       
CONECT   43   41   45                                                       
CONECT   44   42   46                                                       
CONECT   45   43   47                                                       
CONECT   46   44   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50                                                       
CONECT   49   47   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56   54   58                                                       
CONECT   57   55   59                                                       
CONECT   58   56   60                                                       
CONECT   59   57   61                                                       
CONECT   60   58   63                                                       
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   60   61                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END
Download

3D PDB for HMDB0041479 (Tritriacontyl octacosanoate)

COMPND    HMDB0041479
HETATM    1  C1  UNL     1      -1.968  -4.632  -9.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.688  -5.415  -8.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.196  -4.626  -7.101  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.061  -3.570  -6.539  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.413  -2.383  -7.311  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.272  -1.463  -7.720  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.822  -0.318  -8.539  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.741   0.598  -7.842  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.064   1.512  -6.795  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.196   2.286  -6.190  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.046   1.510  -5.243  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.473   1.345  -3.889  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.199   0.781  -3.564  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.828  -0.644  -3.812  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.367  -0.754  -3.342  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.147  -2.130  -3.505  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.607  -3.187  -2.695  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.077  -4.520  -2.948  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.522  -5.662  -2.179  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.457  -5.358  -0.701  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.960  -5.077  -0.233  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.891  -4.796   1.242  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.230  -4.424   1.856  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.773  -3.186   1.222  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.109  -2.734   1.825  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.501  -1.479   1.084  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.762  -0.837   1.511  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.772  -0.411   2.965  1.00  0.00           C  
HETATM   29  C29 UNL     1       4.659   0.509   3.301  1.00  0.00           C  
HETATM   30  C30 UNL     1       4.619   1.789   2.500  1.00  0.00           C  
HETATM   31  C31 UNL     1       3.407   2.587   2.934  1.00  0.00           C  
HETATM   32  C32 UNL     1       3.182   3.861   2.206  1.00  0.00           C  
HETATM   33  C33 UNL     1       2.976   3.682   0.742  1.00  0.00           C  
HETATM   34  O1  UNL     1       2.700   4.890   0.033  1.00  0.00           O  
HETATM   35  C34 UNL     1       2.515   4.859  -1.338  1.00  0.00           C  
HETATM   36  O2  UNL     1       2.622   3.703  -1.878  1.00  0.00           O  
HETATM   37  C35 UNL     1       2.223   5.985  -2.162  1.00  0.00           C  
HETATM   38  C36 UNL     1       0.853   6.494  -2.357  1.00  0.00           C  
HETATM   39  C37 UNL     1      -0.199   5.585  -2.852  1.00  0.00           C  
HETATM   40  C38 UNL     1      -0.666   4.514  -1.891  1.00  0.00           C  
HETATM   41  C39 UNL     1      -1.329   5.195  -0.692  1.00  0.00           C  
HETATM   42  C40 UNL     1      -1.816   4.210   0.352  1.00  0.00           C  
HETATM   43  C41 UNL     1      -2.531   4.954   1.460  1.00  0.00           C  
HETATM   44  C42 UNL     1      -2.979   4.027   2.531  1.00  0.00           C  
HETATM   45  C43 UNL     1      -3.874   2.954   1.985  1.00  0.00           C  
HETATM   46  C44 UNL     1      -4.349   2.043   3.143  1.00  0.00           C  
HETATM   47  C45 UNL     1      -5.115   0.922   2.566  1.00  0.00           C  
HETATM   48  C46 UNL     1      -5.679  -0.106   3.442  1.00  0.00           C  
HETATM   49  C47 UNL     1      -4.884  -0.931   4.355  1.00  0.00           C  
HETATM   50  C48 UNL     1      -3.787  -1.784   3.848  1.00  0.00           C  
HETATM   51  C49 UNL     1      -2.600  -1.081   3.262  1.00  0.00           C  
HETATM   52  C50 UNL     1      -1.898  -0.235   4.355  1.00  0.00           C  
HETATM   53  C51 UNL     1      -0.856   0.595   3.745  1.00  0.00           C  
HETATM   54  C52 UNL     1      -0.109   1.596   4.470  1.00  0.00           C  
HETATM   55  C53 UNL     1       0.787   1.402   5.591  1.00  0.00           C  
HETATM   56  C54 UNL     1       0.202   0.820   6.819  1.00  0.00           C  
HETATM   57  C55 UNL     1       1.213   0.727   7.961  1.00  0.00           C  
HETATM   58  C56 UNL     1       1.732   2.061   8.370  1.00  0.00           C  
HETATM   59  C57 UNL     1       2.715   1.883   9.500  1.00  0.00           C  
HETATM   60  C58 UNL     1       3.918   1.068   9.162  1.00  0.00           C  
HETATM   61  C59 UNL     1       4.839   0.951  10.378  1.00  0.00           C  
HETATM   62  C60 UNL     1       4.170   0.291  11.549  1.00  0.00           C  
HETATM   63  C61 UNL     1       3.706  -1.109  11.203  1.00  0.00           C  
HETATM   64  H1  UNL     1      -1.625  -5.229 -10.414  1.00  0.00           H  
HETATM   65  H2  UNL     1      -3.052  -4.392  -9.646  1.00  0.00           H  
HETATM   66  H3  UNL     1      -1.398  -3.695  -9.582  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.845  -6.155  -8.492  1.00  0.00           H  
HETATM   68  H5  UNL     1      -2.584  -6.052  -7.968  1.00  0.00           H  
HETATM   69  H6  UNL     1      -0.171  -4.256  -7.374  1.00  0.00           H  
HETATM   70  H7  UNL     1      -1.002  -5.352  -6.235  1.00  0.00           H  
HETATM   71  H8  UNL     1      -3.065  -4.092  -6.297  1.00  0.00           H  
HETATM   72  H9  UNL     1      -1.733  -3.286  -5.488  1.00  0.00           H  
HETATM   73  H10 UNL     1      -3.020  -2.588  -8.233  1.00  0.00           H  
HETATM   74  H11 UNL     1      -3.123  -1.767  -6.690  1.00  0.00           H  
HETATM   75  H12 UNL     1      -0.555  -2.017  -8.317  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.735  -1.094  -6.824  1.00  0.00           H  
HETATM   77  H14 UNL     1      -2.315  -0.712  -9.452  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.936   0.254  -8.917  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.192   1.286  -8.625  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.591   0.047  -7.431  1.00  0.00           H  
HETATM   81  H18 UNL     1      -1.492   0.865  -6.145  1.00  0.00           H  
HETATM   82  H19 UNL     1      -1.402   2.229  -7.368  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.852   2.595  -7.059  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.858   3.263  -5.767  1.00  0.00           H  
HETATM   85  H22 UNL     1      -4.390   0.565  -5.703  1.00  0.00           H  
HETATM   86  H23 UNL     1      -5.022   2.089  -5.093  1.00  0.00           H  
HETATM   87  H24 UNL     1      -3.638   2.341  -3.303  1.00  0.00           H  
HETATM   88  H25 UNL     1      -4.269   0.710  -3.325  1.00  0.00           H  
HETATM   89  H26 UNL     1      -1.306   1.419  -3.872  1.00  0.00           H  
HETATM   90  H27 UNL     1      -2.088   0.881  -2.406  1.00  0.00           H  
HETATM   91  H28 UNL     1      -1.971  -1.026  -4.807  1.00  0.00           H  
HETATM   92  H29 UNL     1      -2.401  -1.328  -3.114  1.00  0.00           H  
HETATM   93  H30 UNL     1       0.249  -0.033  -3.922  1.00  0.00           H  
HETATM   94  H31 UNL     1      -0.326  -0.384  -2.288  1.00  0.00           H  
HETATM   95  H32 UNL     1       0.212  -2.390  -4.570  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.212  -2.118  -3.110  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.647  -3.217  -3.051  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.570  -2.950  -1.616  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.027  -4.779  -4.045  1.00  0.00           H  
HETATM  100  H37 UNL     1       1.171  -4.406  -2.781  1.00  0.00           H  
HETATM  101  H38 UNL     1      -0.035  -6.614  -2.419  1.00  0.00           H  
HETATM  102  H39 UNL     1      -1.606  -5.742  -2.434  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.148  -4.516  -0.491  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.876  -6.240  -0.149  1.00  0.00           H  
HETATM  105  H42 UNL     1       1.390  -4.228  -0.795  1.00  0.00           H  
HETATM  106  H43 UNL     1       1.571  -5.980  -0.434  1.00  0.00           H  
HETATM  107  H44 UNL     1       0.459  -5.685   1.738  1.00  0.00           H  
HETATM  108  H45 UNL     1       0.179  -3.958   1.393  1.00  0.00           H  
HETATM  109  H46 UNL     1       2.038  -4.239   2.929  1.00  0.00           H  
HETATM  110  H47 UNL     1       2.906  -5.295   1.790  1.00  0.00           H  
HETATM  111  H48 UNL     1       2.912  -3.382   0.132  1.00  0.00           H  
HETATM  112  H49 UNL     1       2.024  -2.377   1.312  1.00  0.00           H  
HETATM  113  H50 UNL     1       4.824  -3.535   1.630  1.00  0.00           H  
HETATM  114  H51 UNL     1       3.943  -2.570   2.903  1.00  0.00           H  
HETATM  115  H52 UNL     1       3.644  -0.762   1.022  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.654  -1.805   0.012  1.00  0.00           H  
HETATM  117  H54 UNL     1       6.032  -0.046   0.809  1.00  0.00           H  
HETATM  118  H55 UNL     1       6.576  -1.611   1.425  1.00  0.00           H  
HETATM  119  H56 UNL     1       5.729  -1.328   3.567  1.00  0.00           H  
HETATM  120  H57 UNL     1       6.725   0.146   3.121  1.00  0.00           H  
HETATM  121  H58 UNL     1       4.740   0.789   4.368  1.00  0.00           H  
HETATM  122  H59 UNL     1       3.711  -0.062   3.213  1.00  0.00           H  
HETATM  123  H60 UNL     1       5.514   2.389   2.747  1.00  0.00           H  
HETATM  124  H61 UNL     1       4.642   1.545   1.445  1.00  0.00           H  
HETATM  125  H62 UNL     1       2.488   1.929   2.879  1.00  0.00           H  
HETATM  126  H63 UNL     1       3.522   2.806   4.013  1.00  0.00           H  
HETATM  127  H64 UNL     1       4.069   4.528   2.379  1.00  0.00           H  
HETATM  128  H65 UNL     1       2.327   4.377   2.666  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.927   3.275   0.282  1.00  0.00           H  
HETATM  130  H67 UNL     1       2.203   2.953   0.503  1.00  0.00           H  
HETATM  131  H68 UNL     1       2.719   5.819  -3.185  1.00  0.00           H  
HETATM  132  H69 UNL     1       2.829   6.914  -1.815  1.00  0.00           H  
HETATM  133  H70 UNL     1       0.930   7.344  -3.110  1.00  0.00           H  
HETATM  134  H71 UNL     1       0.443   7.015  -1.452  1.00  0.00           H  
HETATM  135  H72 UNL     1       0.012   5.154  -3.859  1.00  0.00           H  
HETATM  136  H73 UNL     1      -1.119   6.224  -3.034  1.00  0.00           H  
HETATM  137  H74 UNL     1      -1.509   3.992  -2.438  1.00  0.00           H  
HETATM  138  H75 UNL     1       0.046   3.767  -1.607  1.00  0.00           H  
HETATM  139  H76 UNL     1      -2.150   5.851  -1.001  1.00  0.00           H  
HETATM  140  H77 UNL     1      -0.565   5.822  -0.167  1.00  0.00           H  
HETATM  141  H78 UNL     1      -2.533   3.543  -0.149  1.00  0.00           H  
HETATM  142  H79 UNL     1      -0.944   3.660   0.779  1.00  0.00           H  
HETATM  143  H80 UNL     1      -3.415   5.475   0.991  1.00  0.00           H  
HETATM  144  H81 UNL     1      -1.830   5.736   1.884  1.00  0.00           H  
HETATM  145  H82 UNL     1      -2.120   3.592   3.096  1.00  0.00           H  
HETATM  146  H83 UNL     1      -3.603   4.614   3.270  1.00  0.00           H  
HETATM  147  H84 UNL     1      -4.791   3.387   1.545  1.00  0.00           H  
HETATM  148  H85 UNL     1      -3.347   2.328   1.249  1.00  0.00           H  
HETATM  149  H86 UNL     1      -3.506   1.863   3.767  1.00  0.00           H  
HETATM  150  H87 UNL     1      -5.038   2.717   3.758  1.00  0.00           H  
HETATM  151  H88 UNL     1      -4.622   0.540   1.634  1.00  0.00           H  
HETATM  152  H89 UNL     1      -6.055   1.435   2.087  1.00  0.00           H  
HETATM  153  H90 UNL     1      -6.564   0.377   3.985  1.00  0.00           H  
HETATM  154  H91 UNL     1      -6.226  -0.841   2.753  1.00  0.00           H  
HETATM  155  H92 UNL     1      -4.507  -0.356   5.260  1.00  0.00           H  
HETATM  156  H93 UNL     1      -5.651  -1.628   4.879  1.00  0.00           H  
HETATM  157  H94 UNL     1      -3.382  -2.347   4.749  1.00  0.00           H  
HETATM  158  H95 UNL     1      -4.125  -2.606   3.179  1.00  0.00           H  
HETATM  159  H96 UNL     1      -1.884  -1.918   2.969  1.00  0.00           H  
HETATM  160  H97 UNL     1      -2.765  -0.526   2.352  1.00  0.00           H  
HETATM  161  H98 UNL     1      -2.637   0.166   4.996  1.00  0.00           H  
HETATM  162  H99 UNL     1      -1.392  -1.063   4.976  1.00  0.00           H  
HETATM  163  HA0 UNL     1      -0.134  -0.134   3.221  1.00  0.00           H  
HETATM  164  HA1 UNL     1      -1.338   1.067   2.820  1.00  0.00           H  
HETATM  165  HA2 UNL     1      -0.925   2.372   4.829  1.00  0.00           H  
HETATM  166  HA3 UNL     1       0.363   2.284   3.668  1.00  0.00           H  
HETATM  167  HA4 UNL     1       1.783   0.954   5.331  1.00  0.00           H  
HETATM  168  HA5 UNL     1       1.126   2.453   5.915  1.00  0.00           H  
HETATM  169  HA6 UNL     1      -0.114  -0.237   6.669  1.00  0.00           H  
HETATM  170  HA7 UNL     1      -0.670   1.358   7.235  1.00  0.00           H  
HETATM  171  HA8 UNL     1       2.030   0.054   7.741  1.00  0.00           H  
HETATM  172  HA9 UNL     1       0.642   0.317   8.819  1.00  0.00           H  
HETATM  173  HB0 UNL     1       0.864   2.622   8.822  1.00  0.00           H  
HETATM  174  HB1 UNL     1       2.204   2.657   7.561  1.00  0.00           H  
HETATM  175  HB2 UNL     1       2.166   1.324  10.315  1.00  0.00           H  
HETATM  176  HB3 UNL     1       3.009   2.843   9.967  1.00  0.00           H  
HETATM  177  HB4 UNL     1       4.515   1.692   8.430  1.00  0.00           H  
HETATM  178  HB5 UNL     1       3.739   0.080   8.754  1.00  0.00           H  
HETATM  179  HB6 UNL     1       5.222   1.956  10.700  1.00  0.00           H  
HETATM  180  HB7 UNL     1       5.741   0.353  10.128  1.00  0.00           H  
HETATM  181  HB8 UNL     1       3.319   0.890  11.905  1.00  0.00           H  
HETATM  182  HB9 UNL     1       4.905   0.180  12.378  1.00  0.00           H  
HETATM  183  HC0 UNL     1       4.089  -1.870  11.924  1.00  0.00           H  
HETATM  184  HC1 UNL     1       2.601  -1.152  11.234  1.00  0.00           H  
HETATM  185  HC2 UNL     1       4.019  -1.325  10.172  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   97   98
CONECT   18   19   99  100
CONECT   19   20  101  102
CONECT   20   21  103  104
CONECT   21   22  105  106
CONECT   22   23  107  108
CONECT   23   24  109  110
CONECT   24   25  111  112
CONECT   25   26  113  114
CONECT   26   27  115  116
CONECT   27   28  117  118
CONECT   28   29  119  120
CONECT   29   30  121  122
CONECT   30   31  123  124
CONECT   31   32  125  126
CONECT   32   33  127  128
CONECT   33   34  129  130
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  131  132
CONECT   38   39  133  134
CONECT   39   40  135  136
CONECT   40   41  137  138
CONECT   41   42  139  140
CONECT   42   43  141  142
CONECT   43   44  143  144
CONECT   44   45  145  146
CONECT   45   46  147  148
CONECT   46   47  149  150
CONECT   47   48  151  152
CONECT   48   49  153  154
CONECT   49   50  155  156
CONECT   50   51  157  158
CONECT   51   52  159  160
CONECT   52   53  161  162
CONECT   53   54  163  164
CONECT   54   55  165  166
CONECT   55   56  167  168
CONECT   56   57  169  170
CONECT   57   58  171  172
CONECT   58   59  173  174
CONECT   59   60  175  176
CONECT   60   61  177  178
CONECT   61   62  179  180
CONECT   62   63  181  182
CONECT   63  183  184  185
END
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SMILES for HMDB0041479 (Tritriacontyl octacosanoate)

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0041479 (Tritriacontyl octacosanoate)

InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tritriacontyl octacosanoic acidGenerator
Chemical FormulaC61H122O2
Average Molecular Weight887.6202
Monoisotopic Molecular Weight886.944483148
IUPAC Nametritriacontyl octacosanoate
Traditional Nametritriacontyl octacosanoate
CAS Registry Number105419-00-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
InChI KeyINEGPTBZICBFNP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentWax monoesters
Alternative Parents
Substituents
  • Wax monoester skeleton
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP11.15ALOGPS
logP25.95ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity284.37 m³·mol⁻¹ChemAxon
Polarizability130.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+326.62631661259
DarkChem[M-H]-317.17931661259
DeepCCS[M+H]+311.19930932474
DeepCCS[M-H]-308.84130932474
DeepCCS[M-2H]-341.72530932474
DeepCCS[M+Na]+317.29230932474
AllCCS[M+H]+317.232859911
AllCCS[M+H-H2O]+316.932859911
AllCCS[M+NH4]+317.432859911
AllCCS[M+Na]+317.532859911
AllCCS[M-H]-227.932859911
AllCCS[M+Na-2H]-228.532859911
AllCCS[M+HCOO]-229.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tritriacontyl octacosanoateCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC5642.6Standard polar33892256
Tritriacontyl octacosanoateCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC6106.1Standard non polar33892256
Tritriacontyl octacosanoateCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC6335.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 10V, Positive-QTOFsplash10-000i-0000511190-3cae12a57e1b4ea4de432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 20V, Positive-QTOFsplash10-08g0-0001923330-4639ae03ed1ae95812562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 40V, Positive-QTOFsplash10-093e-0002289950-de6af264085372652be72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 10V, Negative-QTOFsplash10-052r-0000900070-618008109c9df7342b7b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 20V, Negative-QTOFsplash10-05fr-0000900010-d51ba53966d302d85c012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 40V, Negative-QTOFsplash10-0btc-5001900000-77ea88f81bc4c9135b112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 10V, Positive-QTOFsplash10-000i-5000300090-4a7a49bba7f2fb2cc4a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 20V, Positive-QTOFsplash10-0aor-9101200050-f688653d2d173194aa2b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-15367e05575a288c80122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 10V, Negative-QTOFsplash10-000i-0000200090-925342adb9955681850d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 20V, Negative-QTOFsplash10-000i-0000800090-88ad129f349a6e392f4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tritriacontyl octacosanoate 40V, Negative-QTOFsplash10-0ab9-2100900000-f0d87b7c13399028851e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021442
KNApSAcK IDC00057751
Chemspider ID30777575
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129685374
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.