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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-07-29 19:06:08 UTC

Update Date

2021-09-16 22:46:38 UTC

HMDB ID

HMDB0242035

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Lauroyl Leucine

Description

N-lauroyl leucine belongs to the class of compounds known as N-acylamides. These are molecules characterized by a fatty acyl group linked to a primary amine by an amide bond. More specifically, it is a Lauric acid amide of Leucine. It is believed that there are more than 800 types of N-acylamides in the human body. N-acylamides fall into several categories: amino acid conjugates (e.g., those acyl amides conjugated with amino acids), neurotransmitter conjugates (e.g., those acylamides conjugated with neurotransmitters), ethanolamine conjugates (e.g., those acylamides conjugated to ethanolamine), and taurine conjugates (e.g., those acyamides conjugated to taurine). N-Lauroyl Leucine is an amino acid conjugate. N-acylamides can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain N-acylamides; 2) medium-chain N-acylamides; 3) long-chain N-acylamides; and 4) very long-chain N-acylamides; 5) hydroxy N-acylamides; 6) branched chain N-acylamides; 7) unsaturated N-acylamides; 8) dicarboxylic N-acylamides and 9) miscellaneous N-acylamides. N-Lauroyl Leucine is therefore classified as a long chain N-acylamide. N-acyl amides have a variety of signaling functions in physiology, including in cardiovascular activity, metabolic homeostasis, memory, cognition, pain, motor control and others (PMID: 15655504 ). N-acyl amides have also been shown to play a role in cell migration, inflammation and certain pathological conditions such as diabetes, cancer, neurodegenerative disease, and obesity (PMID: 23144998 ; PMID: 25136293 ; PMID: 28854168 ).N-acyl amides can be synthesized both endogenously and by gut microbiota (PMID: 28854168 ). N-acylamides can be biosynthesized via different routes, depending on the parent amine group. N-acyl ethanolamines (NAEs) are formed via the hydrolysis of an unusual phospholipid precursor, N-acyl-phosphatidylethanolamine (NAPE), by a specific phospholipase D. N-acyl amino acids are synthesized via a circulating peptidase M20 domain containing 1 (PM20D1), which can catalyze the bidirectional the condensation and hydrolysis of a variety of N-acyl amino acids. The degradation of N-acylamides is largely mediated by an enzyme called fatty acid amide hydrolase (FAAH), which catalyzes the hydrolysis of N-acylamides into fatty acids and the biogenic amines. Many N-acylamides are involved in lipid signaling system through interactions with transient receptor potential channels (TRP). TRP channel proteins interact with N-acyl amides such as N-arachidonoyl ethanolamide (Anandamide), N-arachidonoyl dopamine and others in an opportunistic fashion (PMID: 23178153 ). This signaling system has been shown to play a role in the physiological processes involved in inflammation (PMID: 25136293 ). Other N-acyl amides, including N-oleoyl-glutamine, have also been characterized as TRP channel antagonists (PMID: 29967167 ). N-acylamides have also been shown to have G-protein-coupled receptors (GPCRs) binding activity (PMID: 28854168 ). The study of N-acylamides is an active area of research and it is likely that many novel N-acylamides will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.

Structure

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

HMDB0242035
     RDKit          3D
N-Lauroyl Leucine
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.7445    0.8497   -3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.1912   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.3364   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -1.1330   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -2.0241    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.8318    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -2.0059    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.1540    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.5841    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.7588    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.1681    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.3686    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.4864   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.6074    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -0.0127   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    1.4299   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    2.2122    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    2.2223    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    3.6455    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.6982   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -1.7861   -1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.2901   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -0.1201   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.6627   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    0.8457   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    2.2533   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    0.9415   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.6458    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    0.5235   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -1.2834   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -1.3346   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.1056   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -1.8417    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -2.4915    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -0.7938    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -1.8211    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.1156    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.1001    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.3297   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -2.6596    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.4809    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.3026    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.8770   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -2.2338    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.9536    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.4042    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    0.1159    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    1.4281   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    1.8608   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.8359    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    1.4557    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    3.2172    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    2.0576    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    3.6693   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    3.8710   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    4.2916    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779   -0.9827   -2.0742 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
M  END


  Mrv1652307292121152D          

 22 21  0  0  0  0            999 V2000
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242035

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
CDOCNWRWMUMCLP-UHFFFAOYSA-N

> <FORMULA>
C18H35NO3

> <MOLECULAR_WEIGHT>
313.482

> <EXACT_MASS>
313.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.516299131888445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-dodecanamido-4-methylpentanoic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.195899276666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.735189892136031

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.262723817376365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.334053521776097

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-dodecanamido-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242035
     RDKit          3D
N-Lauroyl Leucine
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.7445    0.8497   -3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.1912   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.3364   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -1.1330   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -2.0241    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.8318    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -2.0059    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.1540    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.5841    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.7588    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.1681    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.3686    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.4864   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.6074    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -0.0127   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    1.4299   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    2.2122    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    2.2223    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    3.6455    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.6982   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -1.7861   -1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.2901   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -0.1201   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.6627   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    0.8457   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    2.2533   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    0.9415   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.6458    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    0.5235   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -1.2834   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -1.3346   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.1056   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -1.8417    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -2.4915    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -0.7938    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -1.8211    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.1156    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.1001    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.3297   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -2.6596    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.4809    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.3026    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.8770   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -2.2338    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.9536    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.4042    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    0.1159    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    1.4281   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    1.8608   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.8359    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    1.4557    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    3.2172    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    2.0576    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    3.6693   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    3.8710   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    4.2916    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779   -0.9827   -2.0742 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
M  END

HEADER    PROTEIN                                 29-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUL-21         0                                  
HETATM    1  O   UNK     0      21.505   7.796   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      20.171  10.106   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   7.796   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.504   7.026   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.171   7.026   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   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   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0242035
HETATM    1  C1  UNL     1       5.744   0.850  -3.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.843   1.191  -1.821  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.188   0.336  -0.623  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.003  -1.133  -0.968  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.332  -2.024   0.186  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.609  -1.832   1.443  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.168  -2.006   1.555  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.231  -1.154   0.788  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.789  -1.584   1.214  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.217  -0.759   0.474  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.592  -1.168   0.879  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.644  -0.369   0.164  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.230   0.486  -0.632  1.00  0.00           O  
HETATM   14  N1  UNL     1      -3.988  -0.607   0.411  1.00  0.00           N  
HETATM   15  C13 UNL     1      -5.169  -0.013  -0.091  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.879   1.430  -0.538  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.444   2.212   0.654  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.552   2.222   1.704  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.161   3.646   0.206  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.850  -0.698  -1.183  1.00  0.00           C  
HETATM   21  O2  UNL     1      -5.326  -1.786  -1.603  1.00  0.00           O  
HETATM   22  O3  UNL     1      -6.997  -0.290  -1.801  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.445  -0.120  -3.427  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.683   1.663  -3.750  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.797   0.846  -2.616  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.911   2.253  -1.594  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.816   0.941  -2.142  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.542   0.646   0.205  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.244   0.523  -0.335  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.812  -1.283  -1.787  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.047  -1.335  -1.418  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.356  -3.106  -0.149  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.442  -1.842   0.408  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.076  -2.492   2.268  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.852  -0.794   1.857  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.902  -1.821   2.657  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.873  -3.116   1.467  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.328  -0.100   1.076  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.199  -1.330  -0.303  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.658  -2.660   0.979  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.698  -1.481   2.315  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.042   0.303   0.723  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.035  -0.877  -0.611  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.734  -2.234   0.652  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.719  -0.954   1.954  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.182  -1.404   1.128  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.933   0.116   0.771  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.133   1.428  -1.331  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.822   1.861  -0.968  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.551   1.836   1.127  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.376   1.456   2.485  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.521   3.217   2.188  1.00  0.00           H  
HETATM   53  H31 UNL     1      -6.513   2.058   1.172  1.00  0.00           H  
HETATM   54  H32 UNL     1      -3.109   3.669  -0.109  1.00  0.00           H  
HETATM   55  H33 UNL     1      -4.815   3.871  -0.658  1.00  0.00           H  
HETATM   56  H34 UNL     1      -4.374   4.292   1.091  1.00  0.00           H  
HETATM   57  H35 UNL     1      -7.678  -0.983  -2.074  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   13   14
CONECT   14   15   46
CONECT   15   16   20   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51   52   53
CONECT   19   54   55   56
CONECT   20   21   21   22
CONECT   22   57
END

HMDB0242035
     RDKit          3D
N-Lauroyl Leucine
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.7445    0.8497   -3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.1912   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.3364   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -1.1330   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -2.0241    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.8318    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -2.0059    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.1540    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.5841    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.7588    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.1681    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.3686    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.4864   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.6074    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -0.0127   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    1.4299   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    2.2122    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    2.2223    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    3.6455    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.6982   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -1.7861   -1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.2901   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -0.1201   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.6627   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    0.8457   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    2.2533   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    0.9415   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.6458    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    0.5235   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -1.2834   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -1.3346   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.1056   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -1.8417    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -2.4915    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -0.7938    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -1.8211    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.1156    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.1001    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.3297   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -2.6596    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.4809    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.3026    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.8770   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -2.2338    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.9536    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.4042    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    0.1159    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    1.4281   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    1.8608   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.8359    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    1.4557    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    3.2172    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    2.0576    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    3.6693   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    3.8710   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    4.2916    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779   -0.9827   -2.0742 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₅NO₃

Average Molecular Weight

313.482

Monoisotopic Molecular Weight

313.261693991

IUPAC Name

2-dodecanamido-4-methylpentanoic acid

Traditional Name

2-dodecanamido-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C18H35NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22)

InChI Key

CDOCNWRWMUMCLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	5.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-1.3	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	14	ChemAxon
Refractivity	89.65 m³·mol⁻¹	ChemAxon
Polarizability	38.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	183.126	30932474
DeepCCS	[M-H]-	180.575	30932474
DeepCCS	[M-2H]-	214.248	30932474
DeepCCS	[M+Na]+	190.637	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Lauroyl Leucine	CCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O	3317.8	Standard polar	33892256
N-Lauroyl Leucine	CCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O	2179.9	Standard non polar	33892256
N-Lauroyl Leucine	CCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O	2314.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Lauroyl Leucine,2TMS,isomer #1	CCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2399.6	Semi standard non polar	33892256
N-Lauroyl Leucine,2TMS,isomer #1	CCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.3	Standard non polar	33892256
N-Lauroyl Leucine,2TMS,isomer #1	CCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2463.0	Standard polar	33892256
N-Lauroyl Leucine,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2864.2	Semi standard non polar	33892256
N-Lauroyl Leucine,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2721.8	Standard non polar	33892256
N-Lauroyl Leucine,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2726.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lauroyl Leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-067i-9670000000-0adb8281d1122eda334f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lauroyl Leucine 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 - N-Lauroyl Leucine 10V, Positive-QTOF	splash10-03di-2329000000-7336f04d4b977755dc51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lauroyl Leucine 20V, Positive-QTOF	splash10-000i-9400000000-d7ef1ced03ffc345d3c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lauroyl Leucine 40V, Positive-QTOF	splash10-0536-9100000000-c8506c3fe2998001117b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lauroyl Leucine 10V, Negative-QTOF	splash10-03di-0039000000-f67cac6013a05314631a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lauroyl Leucine 20V, Negative-QTOF	splash10-01q9-1905000000-dce66049563cf75fcb8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lauroyl Leucine 40V, Negative-QTOF	splash10-001l-7910000000-503d1865a486eb8db4b3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8015528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9839810

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Bradshaw HB, Walker JM: The expanding field of cannabimimetic and related lipid mediators. Br J Pharmacol. 2005 Feb;144(4):459-65. doi: 10.1038/sj.bjp.0706093. [PubMed:15655504 ]
Grapov D, Adams SH, Pedersen TL, Garvey WT, Newman JW: Type 2 diabetes associated changes in the plasma non-esterified fatty acids, oxylipins and endocannabinoids. PLoS One. 2012;7(11):e48852. doi: 10.1371/journal.pone.0048852. Epub 2012 Nov 8. [PubMed:23144998 ]
Raboune S, Stuart JM, Leishman E, Takacs SM, Rhodes B, Basnet A, Jameyfield E, McHugh D, Widlanski T, Bradshaw HB: Novel endogenous N-acyl amides activate TRPV1-4 receptors, BV-2 microglia, and are regulated in brain in an acute model of inflammation. Front Cell Neurosci. 2014 Aug 1;8:195. doi: 10.3389/fncel.2014.00195. eCollection 2014. [PubMed:25136293 ]
Cohen LJ, Esterhazy D, Kim SH, Lemetre C, Aguilar RR, Gordon EA, Pickard AJ, Cross JR, Emiliano AB, Han SM, Chu J, Vila-Farres X, Kaplitt J, Rogoz A, Calle PY, Hunter C, Bitok JK, Brady SF: Commensal bacteria make GPCR ligands that mimic human signalling molecules. Nature. 2017 Sep 7;549(7670):48-53. doi: 10.1038/nature23874. Epub 2017 Aug 30. [PubMed:28854168 ]
Bradshaw HB, Raboune S, Hollis JL: Opportunistic activation of TRP receptors by endogenous lipids: exploiting lipidomics to understand TRP receptor cellular communication. Life Sci. 2013 Mar 19;92(8-9):404-9. doi: 10.1016/j.lfs.2012.11.008. Epub 2012 Nov 20. [PubMed:23178153 ]
Long JZ, Roche AM, Berdan CA, Louie SM, Roberts AJ, Svensson KJ, Dou FY, Bateman LA, Mina AI, Deng Z, Jedrychowski MP, Lin H, Kamenecka TM, Asara JM, Griffin PR, Banks AS, Nomura DK, Spiegelman BM: Ablation of PM20D1 reveals N-acyl amino acid control of metabolism and nociception. Proc Natl Acad Sci U S A. 2018 Jul 17;115(29):E6937-E6945. doi: 10.1073/pnas.1803389115. Epub 2018 Jul 2. [PubMed:29967167 ]

Showing metabocard for N-Lauroyl Leucine (HMDB0242035)

MOL for HMDB0242035 (N-Lauroyl Leucine)

3D MOL for HMDB0242035 (N-Lauroyl Leucine)

3D SDF for HMDB0242035 (N-Lauroyl Leucine)

3D-SDF for HMDB0242035 (N-Lauroyl Leucine)

PDB for HMDB0242035 (N-Lauroyl Leucine)

3D PDB for HMDB0242035 (N-Lauroyl Leucine)

SMILES for HMDB0242035 (N-Lauroyl Leucine)

INCHI for HMDB0242035 (N-Lauroyl Leucine)

Structure for HMDB0242035 (N-Lauroyl Leucine)

3D Structure for HMDB0242035 (N-Lauroyl Leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra