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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-28 06:36:13 UTC

Update Date

2021-08-28 06:36:13 UTC

HMDB ID

HMDB0242185

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Oleoyl-L-Serine

Description

N-Oleoyl-L-Serine, also known as N-oleoylserine, belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Thus, N-oleoyl-L-serine is considered to be a fatty amide. N-Oleoyl-L-Serine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on N-Oleoyl-L-Serine.

Structure

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


  Mrv1652308282101122D          

 29 28  0  0  1  0            999 V2000
   -4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 H   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  2  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
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 19 22  1  1  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  4  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 19 29  1  1  0  0  0
M  END

HMDB0242185
     RDKit          3D
N-Oleoyl-L-Serine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -8.2381    0.5719    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9982   -0.4632    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0041   -1.5084    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -1.0656    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.1059    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.2283    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -0.9475   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.4628   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.1502    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.3788    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.3835   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    2.8832   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.8582   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.1863   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.1677   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.0990   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.1714   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -0.5249    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.8050   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -1.2394    0.7304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.6438    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7512   -1.7490    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -2.7962    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800   -0.1772   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    0.3793   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -0.3554   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    1.5991    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3776    0.6912    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216    0.3034   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703   -0.9860    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114    0.0582    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640   -2.0615    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305   -2.2602    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -1.9443    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -0.5710    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -0.4391   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    0.9111    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.7820    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.9181   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -1.4257   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.7318    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.2012   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.3605   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.4756    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.6980    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    2.0929   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    3.3062    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    3.7265   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.3307    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    1.2284    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.4959   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.7464   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.9383   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.0090   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    0.7103   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.7843   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -1.6840   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.8143    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.2959    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    1.5265    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    0.1810    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824   -1.3598    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -2.0898    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -3.1665    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    0.3307   -2.1824 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  2  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
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
M  END


  Mrv1652308282101122D          

 29 28  0  0  1  0            999 V2000
   -4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 H   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  2  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
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 19 22  1  1  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  4  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0242185

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m0/s1

> <INCHI_KEY>
MBDKGXAMSZIDKF-VJIACCKLSA-N

> <FORMULA>
C21H39NO4

> <MOLECULAR_WEIGHT>
369.546

> <EXACT_MASS>
369.28790874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19258269700916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}propanoic acid

> <JCHEM_LOGP>
6.0199736139999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.041392739042922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9169334225182566

> <JCHEM_PKA_STRONGEST_BASIC>
0.7877656127629423

> <JCHEM_POLAR_SURFACE_AREA>
90.12000000000002

> <JCHEM_REFRACTIVITY>
106.76499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242185
     RDKit          3D
N-Oleoyl-L-Serine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -8.2381    0.5719    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9982   -0.4632    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0041   -1.5084    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -1.0656    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.1059    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.2283    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -0.9475   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.4628   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.1502    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.3788    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.3835   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    2.8832   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.8582   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.1863   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.1677   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.0990   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.1714   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -0.5249    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.8050   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -1.2394    0.7304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.6438    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7512   -1.7490    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -2.7962    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800   -0.1772   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    0.3793   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -0.3554   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    1.5991    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3776    0.6912    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216    0.3034   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703   -0.9860    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114    0.0582    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640   -2.0615    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305   -2.2602    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -1.9443    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -0.5710    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -0.4391   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    0.9111    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.7820    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.9181   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -1.4257   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.7318    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.2012   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.3605   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.4756    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.6980    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    2.0929   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    3.3062    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    3.7265   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.3307    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    1.2284    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.4959   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.7464   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.9383   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.0090   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    0.7103   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.7843   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -1.6840   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.8143    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.2959    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    1.5265    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    0.1810    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824   -1.3598    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -2.0898    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -3.1665    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    0.3307   -2.1824 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  2  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
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      -9.240   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.700   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.930   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.240   2.667   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      13.090   1.334   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.780   5.335   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.090   4.001   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      12.320   2.667   0.000  0.00  0.00           H+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   27                                                  
CONECT   10    9   11   28                                                  
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   20                                                       
CONECT   18   19   23                                                       
CONECT   19   18   21   22   29                                             
CONECT   20   17   22   24                                                  
CONECT   21   19   25   26                                                  
CONECT   22   19   20                                                       
CONECT   23   18                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   19                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0242185
HETATM    1  C1  UNL     1      -8.238   0.572   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.998  -0.463   1.674  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.004  -1.508   1.380  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.609  -1.066   1.217  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.379  -0.106   0.121  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.894   0.228   0.011  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.027  -0.948  -0.280  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.554  -0.463  -0.379  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.132   0.150   0.878  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.710   1.379   1.011  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.574   2.384  -0.076  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.824   2.883  -0.166  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.894   1.858  -0.462  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.744   1.186  -1.754  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.736   0.168  -2.149  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.921  -1.099  -1.462  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.357  -1.171  -0.042  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.661  -0.525   0.229  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.909   0.805  -0.029  1.00  0.00           O  
HETATM   20  N1  UNL     1       5.606  -1.239   0.730  1.00  0.00           N  
HETATM   21  C19 UNL     1       6.888  -0.644   1.007  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.751  -1.749   1.616  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.869  -2.796   0.700  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.480  -0.177  -0.260  1.00  0.00           C  
HETATM   25  O3  UNL     1       8.596   0.379  -0.249  1.00  0.00           O  
HETATM   26  O4  UNL     1       6.804  -0.355  -1.444  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.917   1.599   0.973  1.00  0.00           H  
HETATM   28  H2  UNL     1      -9.378   0.691   0.569  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.922   0.303  -0.361  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.970  -0.986   1.907  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.711   0.058   2.641  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.364  -2.062   0.444  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.030  -2.260   2.230  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.892  -1.944   1.142  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.257  -0.571   2.185  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.709  -0.439  -0.871  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.828   0.911   0.356  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.585   0.782   0.898  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.814   0.918  -0.874  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.249  -1.426  -1.246  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.021  -1.732   0.495  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.462   0.201  -1.240  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.914  -1.361  -0.595  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.171  -0.476   1.794  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.430   1.698   2.025  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.019   2.093  -1.030  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.180   3.306   0.220  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.853   3.727  -0.879  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.092   3.331   0.830  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.061   1.228   0.402  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.847   2.496  -0.523  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.702   0.746  -1.819  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.734   1.938  -2.620  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.694  -0.009  -3.284  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.763   0.710  -2.086  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.013  -1.784  -1.584  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.729  -1.684  -2.049  1.00  0.00           H  
HETATM   58  H32 UNL     1       2.586  -0.814   0.638  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.455  -2.296   0.235  1.00  0.00           H  
HETATM   60  H34 UNL     1       4.820   1.527   0.677  1.00  0.00           H  
HETATM   61  H35 UNL     1       6.775   0.181   1.747  1.00  0.00           H  
HETATM   62  H36 UNL     1       8.782  -1.360   1.789  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.266  -2.090   2.550  1.00  0.00           H  
HETATM   64  H38 UNL     1       6.978  -3.166   0.465  1.00  0.00           H  
HETATM   65  H39 UNL     1       6.752   0.331  -2.182  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   20   20
CONECT   19   60
CONECT   20   21
CONECT   21   22   24   61
CONECT   22   23   62   63
CONECT   23   64
CONECT   24   25   25   26
CONECT   26   65
END

HMDB0242185
     RDKit          3D
N-Oleoyl-L-Serine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -8.2381    0.5719    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9982   -0.4632    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0041   -1.5084    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -1.0656    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.1059    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.2283    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -0.9475   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.4628   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.1502    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.3788    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-Hydroxy-2-{[(9R)-octadec-9-enoyl]amino}propanoic acid	ChEBI
N-(9Z-Octadecenoyl)-L-serine	ChEBI
N-[(9Z)-Octadecenoyl]-L-serine	ChEBI
N-[(9Z)-Octadecenoyl]serine	ChEBI
N-Oleoylserine	ChEBI
Oleoylserine	ChEBI
(2S)-3-Hydroxy-2-{[(9R)-octadec-9-enoyl]amino}propanoate	Generator

Chemical Formula

C₂₁H₃₉NO₄

Average Molecular Weight

369.546

Monoisotopic Molecular Weight

369.28790874

IUPAC Name

(2S)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}propanoic acid

Traditional Name

(2S)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO)C(O)=O

InChI Identifier

InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m0/s1

InChI Key

MBDKGXAMSZIDKF-VJIACCKLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Serine or derivatives
Beta-hydroxy acid
Fatty amide
Hydroxy acid
Fatty acyl
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	6.02	ChemAxon
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	0.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	106.76 m³·mol⁻¹	ChemAxon
Polarizability	45.19 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
DeepCCS	[M+H]+	215.029	30932474
DeepCCS	[M-H]-	211.176	30932474
DeepCCS	[M-2H]-	247.553	30932474
DeepCCS	[M+Na]+	223.844	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Oleoyl-L-Serine	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO)C(O)=O	3755.1	Standard polar	33892256
N-Oleoyl-L-Serine	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO)C(O)=O	2739.1	Standard non polar	33892256
N-Oleoyl-L-Serine	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO)C(O)=O	2921.6	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 - N-Oleoyl-L-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-7975000000-0a853cdca3010984cd19	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Oleoyl-L-Serine 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-Oleoyl-L-Serine 10V, Positive-QTOF	splash10-05fr-3759000000-f073af72505b4e5efafe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl-L-Serine 20V, Positive-QTOF	splash10-059i-5971000000-da8522bccd848cb39156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl-L-Serine 40V, Positive-QTOF	splash10-0h9a-6900000000-3f6fe5b65cfc0cf9177d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl-L-Serine 10V, Negative-QTOF	splash10-0gb9-0249000000-759b41707da64b58272c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl-L-Serine 20V, Negative-QTOF	splash10-014i-3597000000-3109a7a1dfa93d3a4275	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl-L-Serine 40V, Negative-QTOF	splash10-0pbi-9450000000-68937d1badaa3c37f4ed	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

29341560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44190514

PDB ID

Not Available

ChEBI ID

136614

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for N-Oleoyl-L-Serine (HMDB0242185)

MOL for HMDB0242185 (N-Oleoyl-L-Serine)

3D MOL for HMDB0242185 (N-Oleoyl-L-Serine)

3D SDF for HMDB0242185 (N-Oleoyl-L-Serine)

3D-SDF for HMDB0242185 (N-Oleoyl-L-Serine)

PDB for HMDB0242185 (N-Oleoyl-L-Serine)

3D PDB for HMDB0242185 (N-Oleoyl-L-Serine)

SMILES for HMDB0242185 (N-Oleoyl-L-Serine)

INCHI for HMDB0242185 (N-Oleoyl-L-Serine)

Structure for HMDB0242185 (N-Oleoyl-L-Serine)

3D Structure for HMDB0242185 (N-Oleoyl-L-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra