Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:51:11 UTC

Update Date

2020-02-26 21:38:21 UTC

HMDB ID

HMDB0013219

Secondary Accession Numbers

HMDB13219

Metabolite Identification

Common Name

Behenoylglycine

Description

Behenoylglycine is an acylglycine with C-20 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine ↔ CoA + N-acylglycine.

Structure

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


  Mrv1652303102016502D          

 28 27  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   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  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END

HMDB0013219
     RDKit          3D
Behenoylglycine
 75 74  0  0  0  0  0  0  0  0999 V2000
   -9.3198    2.5336    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7227    1.4802    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    1.4269    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.1418    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936   -0.1821   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -0.5154   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -0.5627   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -0.9118   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.9319   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.8431   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.8219   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.8025   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -2.4480   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.0668   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.7886   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    0.5999   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    0.8792   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.1153   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600    0.1875   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -0.8150   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -0.8268    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    0.4447    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    1.4154    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    0.5908    2.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    1.8268    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    2.1192    3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3287    1.3570    2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498    3.2734    3.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    2.3860   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4275    2.4557    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0526    3.5530    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798    0.5071    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9900    1.7704    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097    0.5687    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    2.3203    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.0215    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    1.9560   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3178   -0.2336   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   -0.9732    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.2383   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990   -1.4902   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -1.3151   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.4694   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.1224   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -1.8634   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.9307   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.1499   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -2.9141   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -1.5854   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.8236   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -2.2782   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -3.7853   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -2.7774    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.6368   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -3.1566   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.2611   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -1.0221    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.8558   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -1.5645   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.3408   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.6744    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.8766   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.9468   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.0134    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1549   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.2199   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.0955   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.6684   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752   -1.8225   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -1.6163    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.1495    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -0.2185    3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    1.6641    4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    2.6673    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    3.2189    4.1909 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  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 28 75  1  0
M  END


  Mrv1652303102016502D          

 28 27  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   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  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013219

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

> <INCHI_KEY>
YQPHTLSGFSVOOM-UHFFFAOYSA-N

> <FORMULA>
C24H47NO3

> <MOLECULAR_WEIGHT>
397.6349

> <EXACT_MASS>
397.355594375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.70501814097213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-docosanamidoacetic acid

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
7.818711528

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539362

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
117.49309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013219
     RDKit          3D
Behenoylglycine
 75 74  0  0  0  0  0  0  0  0999 V2000
   -9.3198    2.5336    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7227    1.4802    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    1.4269    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.1418    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936   -0.1821   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -0.5154   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -0.5627   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -0.9118   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.9319   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.8431   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.8219   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.8025   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -2.4480   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.0668   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.7886   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    0.5999   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    0.8792   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.1153   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600    0.1875   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -0.8150   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -0.8268    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    0.4447    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    1.4154    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    0.5908    2.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    1.8268    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    2.1192    3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3287    1.3570    2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498    3.2734    3.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    2.3860   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4275    2.4557    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0526    3.5530    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798    0.5071    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9900    1.7704    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097    0.5687    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    2.3203    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.0215    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    1.9560   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3178   -0.2336   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   -0.9732    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.2383   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990   -1.4902   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -1.3151   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.4694   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.1224   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -1.8634   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.9307   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.1499   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -2.9141   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -1.5854   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.8236   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -2.2782   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -3.7853   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -2.7774    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.6368   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -3.1566   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.2611   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -1.0221    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.8558   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -1.5645   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.3408   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.6744    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.8766   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.9468   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.0134    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1549   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.2199   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.0955   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.6684   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752   -1.8225   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -1.6163    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.1495    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -0.2185    3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    1.6641    4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    2.6673    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    3.2189    4.1909 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  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 28 75  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      27.624 -27.861   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.958 -27.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.292 -27.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.625 -27.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.959 -27.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.293 -27.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.626 -27.861   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      36.960 -27.091   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      35.626 -29.401   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.291 -27.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.627 -27.091   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      39.627 -25.551   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.961 -27.861   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      38.294 -27.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.957 -27.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.623 -27.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.289 -27.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.956 -27.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.622 -27.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.288 -27.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.955 -27.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.621 -27.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.287 -27.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.954 -27.091   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.620 -27.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.286 -27.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.953 -27.861   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.619 -27.091   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   14                                                       
CONECT    9    7                                                            
CONECT   10    1   15                                                       
CONECT   11   12   13   14                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    8                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0013219
HETATM    1  C1  UNL     1      -9.320   2.534   0.888  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.723   1.480   1.767  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.231   1.427   1.722  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.682   1.142   0.336  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.194  -0.182  -0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.703  -0.515  -1.522  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.163  -0.563  -1.468  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.609  -0.912  -2.799  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.154  -0.932  -2.912  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.267  -1.843  -2.196  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.230  -1.822  -0.724  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.150  -2.803  -0.217  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.208  -2.448  -0.717  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.653  -1.067  -0.289  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.055  -0.789  -0.846  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.485   0.600  -0.408  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.863   0.879  -0.960  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.875  -0.115  -0.461  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.260   0.188  -1.025  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.252  -0.815  -0.521  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.372  -0.827   0.976  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.824   0.445   1.565  1.00  0.00           C  
HETATM   23  O1  UNL     1       8.127   1.415   0.845  1.00  0.00           O  
HETATM   24  N1  UNL     1       7.924   0.591   2.980  1.00  0.00           N  
HETATM   25  C23 UNL     1       8.364   1.827   3.591  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.743   2.119   3.103  1.00  0.00           C  
HETATM   27  O2  UNL     1      10.329   1.357   2.300  1.00  0.00           O  
HETATM   28  O3  UNL     1      10.350   3.273   3.577  1.00  0.00           O  
HETATM   29  H1  UNL     1      -9.093   2.386  -0.187  1.00  0.00           H  
HETATM   30  H2  UNL     1     -10.427   2.456   0.980  1.00  0.00           H  
HETATM   31  H3  UNL     1      -9.053   3.553   1.234  1.00  0.00           H  
HETATM   32  H4  UNL     1      -9.180   0.507   1.604  1.00  0.00           H  
HETATM   33  H5  UNL     1      -8.990   1.770   2.826  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.910   0.569   2.359  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.741   2.320   2.127  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.569   1.021   0.510  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.801   1.956  -0.373  1.00  0.00           H  
HETATM   38  H10 UNL     1      -8.318  -0.234  -0.083  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.875  -0.973   0.602  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.979   0.238  -2.262  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.099  -1.490  -1.830  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.960  -1.315  -0.715  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.840   0.469  -1.235  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.981  -0.122  -3.544  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.090  -1.863  -3.205  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.903  -0.931  -4.046  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.817   0.150  -2.633  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.347  -2.914  -2.583  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.197  -1.585  -2.539  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.124  -0.824  -0.327  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.153  -2.278  -0.253  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.427  -3.785  -0.617  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.157  -2.777   0.871  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.373  -2.637  -1.795  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.919  -3.157  -0.197  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.003  -0.261  -0.624  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.753  -1.022   0.811  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.001  -0.856  -1.950  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.713  -1.565  -0.393  1.00  0.00           H  
HETATM   60  H32 UNL     1       1.741   1.341  -0.769  1.00  0.00           H  
HETATM   61  H33 UNL     1       2.461   0.674   0.696  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.162   1.877  -0.532  1.00  0.00           H  
HETATM   63  H35 UNL     1       3.845   0.947  -2.066  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.908   0.013   0.656  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.655  -1.155  -0.756  1.00  0.00           H  
HETATM   66  H38 UNL     1       6.496   1.220  -0.738  1.00  0.00           H  
HETATM   67  H39 UNL     1       6.144   0.095  -2.129  1.00  0.00           H  
HETATM   68  H40 UNL     1       8.265  -0.668  -0.954  1.00  0.00           H  
HETATM   69  H41 UNL     1       6.875  -1.822  -0.826  1.00  0.00           H  
HETATM   70  H42 UNL     1       8.149  -1.616   1.224  1.00  0.00           H  
HETATM   71  H43 UNL     1       6.385  -1.150   1.405  1.00  0.00           H  
HETATM   72  H44 UNL     1       7.671  -0.218   3.591  1.00  0.00           H  
HETATM   73  H45 UNL     1       8.428   1.664   4.683  1.00  0.00           H  
HETATM   74  H46 UNL     1       7.675   2.667   3.349  1.00  0.00           H  
HETATM   75  H47 UNL     1      11.150   3.219   4.191  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   23   24
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   27   28
CONECT   28   75
END

HMDB0013219
     RDKit          3D
Behenoylglycine
 75 74  0  0  0  0  0  0  0  0999 V2000
   -9.3198    2.5336    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7227    1.4802    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    1.4269    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.1418    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936   -0.1821   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -0.5154   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -0.5627   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -0.9118   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.9319   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.8431   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.8219   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.8025   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -2.4480   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.0668   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.7886   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    0.5999   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    0.8792   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.1153   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600    0.1875   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -0.8150   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -0.8268    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    0.4447    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    1.4154    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    0.5908    2.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    1.8268    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    2.1192    3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3287    1.3570    2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498    3.2734    3.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    2.3860   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4275    2.4557    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0526    3.5530    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798    0.5071    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9900    1.7704    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097    0.5687    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    2.3203    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.0215    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    1.9560   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3178   -0.2336   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   -0.9732    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.2383   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990   -1.4902   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -1.3151   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.4694   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.1224   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -1.8634   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.9307   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.1499   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -2.9141   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -1.5854   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.8236   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -2.2782   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -3.7853   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -2.7774    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.6368   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -3.1566   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.2611   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -1.0221    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.8558   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -1.5645   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.3408   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.6744    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.8766   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.9468   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.0134    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1549   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.2199   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.0955   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.6684   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752   -1.8225   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -1.6163    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.1495    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -0.2185    3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    1.6641    4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    2.6673    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    3.2189    4.1909 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  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 28 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Docosanamidoacetic acid	ChEBI
Docosanamidoacetic acid	ChEBI
2-Docosanamidoacetate	Generator
Docosanamidoacetate	Generator

Chemical Formula

C₂₄H₄₇NO₃

Average Molecular Weight

397.6349

Monoisotopic Molecular Weight

397.355594375

IUPAC Name

2-docosanamidoacetic acid

Traditional Name

docosanamidoacetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

InChI Key

YQPHTLSGFSVOOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0013219)

Cellular substructure

Membrane (HMDB: HMDB0013219)

Source

Endogenous

Endogenous (HMDB: HMDB0013219)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.6e-05 g/L	ALOGPS
logP	8.53	ALOGPS
logP	7.82	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	117.49 m³·mol⁻¹	ChemAxon
Polarizability	52.71 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]+	205.346	31661259
DarkChem	[M-H]-	204.724	31661259
DeepCCS	[M+H]+	202.364	30932474
DeepCCS	[M-H]-	199.814	30932474
DeepCCS	[M-2H]-	233.017	30932474
DeepCCS	[M+Na]+	208.707	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.2	32859911
AllCCS	[M+NH4]+	217.3	32859911
AllCCS	[M+Na]+	217.8	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	205.7	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Behenoylglycine	CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	4038.1	Standard polar	33892256
Behenoylglycine	CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	2958.4	Standard non polar	33892256
Behenoylglycine	CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	3183.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Behenoylglycine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C	3196.9	Semi standard non polar	33892256
Behenoylglycine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C	3224.9	Semi standard non polar	33892256
Behenoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3251.4	Semi standard non polar	33892256
Behenoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3191.9	Standard non polar	33892256
Behenoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3237.6	Standard polar	33892256
Behenoylglycine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3427.5	Semi standard non polar	33892256
Behenoylglycine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3472.0	Semi standard non polar	33892256
Behenoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.8	Semi standard non polar	33892256
Behenoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3491.5	Standard non polar	33892256
Behenoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Behenoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-8984000000-ccab26a457e07048a4a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Behenoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9231100000-08fa79d2c360bcf01fbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Behenoylglycine 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 - Behenoylglycine 10V, Positive-QTOF	splash10-0002-3009000000-d7e3216077b40a33896a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 20V, Positive-QTOF	splash10-056r-9114000000-cb77ff1c6d9d1c36dcab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 40V, Positive-QTOF	splash10-056r-9421000000-fba7b5dc041a2aabec60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 10V, Negative-QTOF	splash10-0002-0009000000-f4bc9c232bf6bf4439fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 20V, Negative-QTOF	splash10-006t-4109000000-aa60654c0692cecb94fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 40V, Negative-QTOF	splash10-05fu-9010000000-2613346d432e9849b9cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 10V, Negative-QTOF	splash10-0002-1009000000-d005a49af058b18e38d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 20V, Negative-QTOF	splash10-00di-9002000000-d4c59bb9ba5476826339	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-006ebcc0e5a29ed26e1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 10V, Positive-QTOF	splash10-002b-6009000000-d9d3bd797b54edf3561f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 20V, Positive-QTOF	splash10-004i-9013000000-1226923cdf07d700c67b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Behenoylglycine 40V, Positive-QTOF	splash10-0a6r-9000000000-8aee652728b94479c036	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB029338

KNApSAcK ID

Not Available

Chemspider ID

15487852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21445006

PDB ID

Not Available

ChEBI ID

87764

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

O'Byrne J, Hunt MC, Rai DK, Saeki M, Alexson SE: The human bile acid-CoA:amino acid N-acyltransferase functions in the conjugation of fatty acids to glycine. J Biol Chem. 2003 Sep 5;278(36):34237-44. Epub 2003 Jun 16. [PubMed:12810727 ]

Showing metabocard for Behenoylglycine (HMDB0013219)

MOL for HMDB0013219 (Behenoylglycine)

3D MOL for HMDB0013219 (Behenoylglycine)

3D SDF for HMDB0013219 (Behenoylglycine)

3D-SDF for HMDB0013219 (Behenoylglycine)

PDB for HMDB0013219 (Behenoylglycine)

3D PDB for HMDB0013219 (Behenoylglycine)

SMILES for HMDB0013219 (Behenoylglycine)

INCHI for HMDB0013219 (Behenoylglycine)

Structure for HMDB0013219 (Behenoylglycine)

3D Structure for HMDB0013219 (Behenoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra