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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:01 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032296

Secondary Accession Numbers

HMDB32296

Metabolite Identification

Common Name

Glyceryl behenate

Description

Glyceryl behenate, also known as 1-acylglycerol 22:0 or 1-docosanoylglycerol, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a significant number of articles have been published on Glyceryl behenate.

Structure

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


  Mrv0541 05061306272D          

 29 28  0  0  0  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0032296
     RDKit          3D
Glyceryl behenate
 79 78  0  0  0  0  0  0  0  0999 V2000
  -11.5365   -0.3283    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7159    0.8629    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3893    0.4389    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    1.6863   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972    1.3678   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    0.6332    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.3428   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    1.5604   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.2059   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.4356   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1705   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.5668   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.8991   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -2.6353    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -2.8797   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -3.6368    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -3.8639   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -2.7140   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.6808   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.8485    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    0.1910    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    1.1741    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.2009   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1193    1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    3.0874    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    2.6369   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046    1.8974   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    1.9461    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4122    2.7149    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9004   -1.1938    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2400   -0.5669    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1447    0.0032    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2489    1.4483    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5090    1.5083    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5927   -0.2313   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365   -0.1274    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5301    2.3102    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2845    2.2558   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.3456   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844    0.7414   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    1.2713    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.3500    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.3368   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -0.2204    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    2.1631   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    2.1776    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.6641   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    2.1613   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -0.5335   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.9787    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.4177   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    1.1083   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.6723   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.0230    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.7529    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.4824   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -3.5606    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9696    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.9597   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -3.4667   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -4.6892    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.2510    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -4.5686   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -4.4505    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -2.2191   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -3.1666   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.9826   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161   -2.1538    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.3402    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.2662    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.6890    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.3499    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    3.7324    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    3.8352    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316    3.5769   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    1.0886   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.9483    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    1.8995   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525    2.2609    1.6152 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
M  END


  Mrv0541 05061306272D          

 29 28  0  0  0  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032296

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3

> <INCHI_KEY>
OKMWKBLSFKFYGZ-UHFFFAOYSA-N

> <FORMULA>
C25H50O4

> <MOLECULAR_WEIGHT>
414.6621

> <EXACT_MASS>
414.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00381898795823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl docosanoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
7.749451869666667

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
121.71349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceryl behenate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032296
     RDKit          3D
Glyceryl behenate
 79 78  0  0  0  0  0  0  0  0999 V2000
  -11.5365   -0.3283    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7159    0.8629    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3893    0.4389    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    1.6863   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972    1.3678   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    0.6332    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.3428   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    1.5604   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.2059   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.4356   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1705   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.5668   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.8991   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -2.6353    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -2.8797   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -3.6368    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -3.8639   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -2.7140   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.6808   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.8485    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    0.1910    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    1.1741    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.2009   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1193    1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    3.0874    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    2.6369   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046    1.8974   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    1.9461    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4122    2.7149    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9004   -1.1938    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2400   -0.5669    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1447    0.0032    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2489    1.4483    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5090    1.5083    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5927   -0.2313   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365   -0.1274    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5301    2.3102    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2845    2.2558   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.3456   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844    0.7414   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    1.2713    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.3500    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.3368   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -0.2204    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    2.1631   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    2.1776    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.6641   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    2.1613   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -0.5335   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.9787    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.4177   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    1.1083   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.6723   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.0230    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.7529    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.4824   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -3.5606    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9696    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.9597   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -3.4667   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -4.6892    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.2510    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -4.5686   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -4.4505    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -2.2191   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -3.1666   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.9826   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161   -2.1538    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.3402    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.2662    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.6890    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.3499    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    3.7324    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    3.8352    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316    3.5769   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    1.0886   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.9483    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    1.8995   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525    2.2609    1.6152 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  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      23.306 -12.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.640 -13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.974 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.307 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.641 -12.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.975 -13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.308 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.642 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.976 -12.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.309 -13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.643 -12.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.977 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.311 -12.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.644 -13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.978 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.312 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.645 -12.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.979 -13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.313 -12.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.646 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.980 -12.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.648 -13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.981 -13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      55.315 -12.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.314 -13.337   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      57.982 -12.567   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      55.315 -11.027   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      51.314 -14.877   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      52.647 -12.567   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   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   25                                                       
CONECT   22   24   26                                                       
CONECT   23   24   29                                                       
CONECT   24   22   23   27                                                  
CONECT   25   21   28   29                                                  
CONECT   26   22                                                            
CONECT   27   24                                                            
CONECT   28   25                                                            
CONECT   29   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0032296
HETATM    1  C1  UNL     1     -11.537  -0.328   1.424  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.716   0.863   0.982  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.389   0.439   0.390  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.649   1.686  -0.018  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.297   1.368  -0.627  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.408   0.633   0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.078   0.343  -0.369  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.347   1.560  -0.806  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.063   1.206  -1.477  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.092   0.436  -0.602  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.849   0.170  -1.408  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.195  -0.567  -0.630  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.328  -1.899  -0.182  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.729  -2.635   0.594  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.944  -2.880  -0.242  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.016  -3.637   0.525  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.202  -3.864  -0.317  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.883  -2.714  -0.920  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.500  -1.681  -0.060  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.675  -0.848   0.819  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.494   0.191   1.597  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.163   1.174   0.741  1.00  0.00           C  
HETATM   23  O1  UNL     1       5.961   1.201  -0.497  1.00  0.00           O  
HETATM   24  O2  UNL     1       7.046   2.119   1.230  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.740   3.087   0.537  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.716   2.637  -0.491  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.205   1.897  -1.531  1.00  0.00           O  
HETATM   28  C25 UNL     1       9.924   1.946   0.110  1.00  0.00           C  
HETATM   29  O4  UNL     1      10.412   2.715   1.151  1.00  0.00           O  
HETATM   30  H1  UNL     1     -10.900  -1.194   1.668  1.00  0.00           H  
HETATM   31  H2  UNL     1     -12.240  -0.567   0.589  1.00  0.00           H  
HETATM   32  H3  UNL     1     -12.145   0.003   2.294  1.00  0.00           H  
HETATM   33  H4  UNL     1     -11.249   1.448   0.197  1.00  0.00           H  
HETATM   34  H5  UNL     1     -10.509   1.508   1.856  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.593  -0.231  -0.467  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.837  -0.127   1.167  1.00  0.00           H  
HETATM   37  H8  UNL     1      -8.530   2.310   0.892  1.00  0.00           H  
HETATM   38  H9  UNL     1      -9.285   2.256  -0.721  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.832   2.346  -0.876  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.484   0.741  -1.523  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.191   1.271   1.213  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.822  -0.350   0.614  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.236  -0.337  -1.229  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.420  -0.220   0.354  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.940   2.163  -1.532  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.102   2.178   0.102  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.201   0.664  -2.420  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.532   2.161  -1.746  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.583  -0.534  -0.310  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.854   0.979   0.329  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.097  -0.418  -2.340  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.396   1.108  -1.799  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.099  -0.672  -1.277  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.456   0.023   0.287  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.245  -1.753   0.436  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.556  -2.482  -1.105  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.341  -3.561   1.063  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.977  -1.970   1.474  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.438  -1.960  -0.604  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.698  -3.467  -1.151  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.585  -4.689   0.753  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.223  -3.251   1.497  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.939  -4.569  -1.186  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.994  -4.451   0.254  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.214  -2.219  -1.712  1.00  0.00           H  
HETATM   66  H37 UNL     1       5.685  -3.167  -1.621  1.00  0.00           H  
HETATM   67  H38 UNL     1       6.043  -0.983  -0.778  1.00  0.00           H  
HETATM   68  H39 UNL     1       6.316  -2.154   0.599  1.00  0.00           H  
HETATM   69  H40 UNL     1       4.081  -1.340   1.605  1.00  0.00           H  
HETATM   70  H41 UNL     1       3.938  -0.266   0.211  1.00  0.00           H  
HETATM   71  H42 UNL     1       4.748   0.689   2.284  1.00  0.00           H  
HETATM   72  H43 UNL     1       6.185  -0.350   2.280  1.00  0.00           H  
HETATM   73  H44 UNL     1       8.264   3.732   1.307  1.00  0.00           H  
HETATM   74  H45 UNL     1       7.061   3.835   0.025  1.00  0.00           H  
HETATM   75  H46 UNL     1       9.132   3.577  -0.963  1.00  0.00           H  
HETATM   76  H47 UNL     1       8.791   1.089  -1.681  1.00  0.00           H  
HETATM   77  H48 UNL     1       9.669   0.948   0.518  1.00  0.00           H  
HETATM   78  H49 UNL     1      10.700   1.900  -0.682  1.00  0.00           H  
HETATM   79  H50 UNL     1      11.153   2.261   1.615  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   73   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   77   78
CONECT   29   79
END

HMDB0032296
     RDKit          3D
Glyceryl behenate
 79 78  0  0  0  0  0  0  0  0999 V2000
  -11.5365   -0.3283    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7159    0.8629    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3893    0.4389    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    1.6863   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972    1.3678   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    0.6332    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.3428   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    1.5604   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.2059   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.4356   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1705   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.5668   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.8991   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -2.6353    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -2.8797   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -3.6368    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -3.8639   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -2.7140   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.6808   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.8485    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    0.1910    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    1.1741    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.2009   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1193    1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    3.0874    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    2.6369   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046    1.8974   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    1.9461    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4122    2.7149    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9004   -1.1938    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2400   -0.5669    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1447    0.0032    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2489    1.4483    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5090    1.5083    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5927   -0.2313   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365   -0.1274    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5301    2.3102    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2845    2.2558   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.3456   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844    0.7414   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    1.2713    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.3500    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.3368   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -0.2204    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    2.1631   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    2.1776    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.6641   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    2.1613   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -0.5335   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.9787    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.4177   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    1.1083   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.6723   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.0230    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.7529    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.4824   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -3.5606    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9696    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.9597   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -3.4667   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -4.6892    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.2510    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -4.5686   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -4.4505    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -2.2191   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -3.1666   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.9826   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161   -2.1538    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.3402    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.2662    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.6890    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.3499    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    3.7324    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    3.8352    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316    3.5769   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    1.0886   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.9483    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    1.8995   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525    2.2609    1.6152 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Acylglycerol 22:0	ChEBI
1-Docosanoylglycerol	ChEBI
1-O-Docosanoylglycerol	ChEBI
Docosanoic acid 2',3'-dihydroxypropyl ester	ChEBI
Glycerol behenate	ChEBI
Glycerol-behenic acid monoester	ChEBI
Docosanoate 2',3'-dihydroxypropyl ester	Generator
Glycerol behenic acid	Generator
Glycerol-behenate monoester	Generator
Glyceryl behenic acid	Generator
1,2,3-Propanetriol docosanoate	HMDB
Behenin	HMDB
Docosanoic acid, ester with 1,2,3-propanetriol	HMDB
2,3-Dihydroxypropyl docosanoic acid	Generator
ATO 888	MeSH
Compritol 888	MeSH
Compritol ato 888	MeSH
Glyceryl behenate	MeSH

Chemical Formula

C₂₅H₅₀O₄

Average Molecular Weight

414.6621

Monoisotopic Molecular Weight

414.370910088

IUPAC Name

2,3-dihydroxypropyl docosanoate

Traditional Name

glyceryl behenate

CAS Registry Number

77538-19-3

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3

InChI Key

OKMWKBLSFKFYGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032296)

Cellular substructure

Extracellular (HMDB: HMDB0032296)
Membrane (HMDB: HMDB0032296)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032296)

Source

Endogenous

Endogenous (HMDB: HMDB0032296)

Animal

Animal (HMDB: HMDB0032296)

Exogenous

Food

Food (HMDB: HMDB0032296)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032296)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032296)

Cellular process

Cell signaling (HMDB: HMDB0032296)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032296)

Role

Biological role

Energy source (HMDB: HMDB0032296)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032296)

Emulsifier (HMDB: HMDB0032296)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	533.77 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.196 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	8.39	ALOGPS
logP	7.75	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	121.71 m³·mol⁻¹	ChemAxon
Polarizability	55 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]+	210.317	31661259
DarkChem	[M-H]-	210.967	31661259
DeepCCS	[M+H]+	206.306	30932474
DeepCCS	[M-H]-	203.756	30932474
DeepCCS	[M-2H]-	236.959	30932474
DeepCCS	[M+Na]+	212.649	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.3	32859911
AllCCS	[M+NH4]+	222.0	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl behenate	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO	3419.6	Standard polar	33892256
Glyceryl behenate	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO	2958.1	Standard non polar	33892256
Glyceryl behenate	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO	3135.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl behenate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C	3124.5	Semi standard non polar	33892256
Glyceryl behenate,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C	3190.8	Semi standard non polar	33892256
Glyceryl behenate,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	3175.7	Semi standard non polar	33892256
Glyceryl behenate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C	3420.7	Semi standard non polar	33892256
Glyceryl behenate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C	3447.1	Semi standard non polar	33892256
Glyceryl behenate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3703.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl behenate GC-MS (2 TMS) - 70eV, Positive	splash10-0fdo-9661130000-471db53a51e46f5adae8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl behenate 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 - Glyceryl behenate 10V, Positive-QTOF	splash10-001i-0000900000-356f2dfed446131f500b	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 20V, Positive-QTOF	splash10-001i-0000900000-356f2dfed446131f500b	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 40V, Positive-QTOF	splash10-01jq-0009600000-50a94876c6299ccef6d2	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 10V, Positive-QTOF	splash10-01ba-2019400000-20243aa6686f3ebb4d8b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 20V, Positive-QTOF	splash10-05dj-8039100000-366c87cfabac726eb18c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 40V, Positive-QTOF	splash10-0a4l-9000000000-b05aeda72fe0a00e9f57	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 10V, Positive-QTOF	splash10-00di-0000900000-b08741e760a012438ea7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 20V, Positive-QTOF	splash10-00di-0000900000-b08741e760a012438ea7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 40V, Positive-QTOF	splash10-006t-9000500000-1e675b795fc7ad3ab140	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 10V, Negative-QTOF	splash10-0229-9007600000-9b64fb7a658359b11e62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 20V, Negative-QTOF	splash10-05fr-9003000000-8018a3efb7ac4589a081	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 40V, Negative-QTOF	splash10-0079-9127000000-94bedafff83f9fa2eb7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 10V, Positive-QTOF	splash10-001i-0000900000-1a480cd10b5ae555bc32	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 20V, Positive-QTOF	splash10-001i-0000900000-1a480cd10b5ae555bc32	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl behenate 40V, Positive-QTOF	splash10-00xw-0009200000-1d6529967204a0484e37	2021-09-25	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

FDB009509

KNApSAcK ID

Not Available

Chemspider ID

4515097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glyceryl behenate

METLIN ID

Not Available

PubChem Compound

5362585

PDB ID

Not Available

ChEBI ID

142497

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1365741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glyceryl behenate (HMDB0032296)

MOL for HMDB0032296 (Glyceryl behenate)

3D MOL for HMDB0032296 (Glyceryl behenate)

3D SDF for HMDB0032296 (Glyceryl behenate)

3D-SDF for HMDB0032296 (Glyceryl behenate)

PDB for HMDB0032296 (Glyceryl behenate)

3D PDB for HMDB0032296 (Glyceryl behenate)

SMILES for HMDB0032296 (Glyceryl behenate)

INCHI for HMDB0032296 (Glyceryl behenate)

Structure for HMDB0032296 (Glyceryl behenate)

3D Structure for HMDB0032296 (Glyceryl behenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra