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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:14:38 UTC

Update Date

2021-08-26 21:14:38 UTC

HMDB ID

HMDB0242111

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Hexadecanoyl-serine

Description

N-Hexadecanoyl-serine 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-hexadecanoyl-serine is considered to be a fatty amide. Based on a literature review very few articles have been published on N-Hexadecanoyl-serine.

Structure

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

HMDB0242111
     RDKit          3D
N-Hexadecanoyl-serine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.3075   -1.2327   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7062   -0.1905   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.5442   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.6363   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.6378    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    1.7558   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.6776   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.4774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.2394    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.3338    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.4881    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.5266    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.7039    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.4270   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2470   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.1785   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    0.8910    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -1.2056   -0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -1.1971   -0.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1201   -2.5354   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631   -2.8177   -1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731   -0.1029   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4154    0.0846   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241    0.7193   -1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4017   -1.2828   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.8679    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8289   -2.2265   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -0.1467   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.8170   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478   -1.5409   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.1668   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.4070    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.9502   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506    0.9397    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.4607    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    2.6541    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150    2.1089   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.8983   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    2.6380   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.6185   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    2.3362    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.6731    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.0223    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5330    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.2630    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    1.4841    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.2807   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.3296    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.4590    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.8424    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.6929   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -1.3625    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.6782   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.7293   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -1.0312   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.7339    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.0420    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -3.3002    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734   -2.4721    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -2.3250   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.6673   -1.7225 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
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 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
 17 56  1  0
 19 57  1  1
 20 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
M  END


  Mrv1652308262123242D          

 25 24  0  0  1  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 20  1  1  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  4  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0242111

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(N=C(O)CCCCCCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1

> <INCHI_KEY>
BFVRFWIQTACAPT-KRWDZBQOSA-N

> <FORMULA>
C19H37NO4

> <MOLECULAR_WEIGHT>
343.508

> <EXACT_MASS>
343.272258675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49933279901708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propanoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.492757940666666

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.0237491814376245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9167171832426706

> <JCHEM_PKA_STRONGEST_BASIC>
0.7677457932203783

> <JCHEM_POLAR_SURFACE_AREA>
90.12000000000002

> <JCHEM_REFRACTIVITY>
96.44639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242111
     RDKit          3D
N-Hexadecanoyl-serine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.3075   -1.2327   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7062   -0.1905   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.5442   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.6363   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.6378    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    1.7558   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.6776   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.4774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.2394    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.3338    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.4881    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.5266    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.7039    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.4270   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2470   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.1785   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    0.8910    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -1.2056   -0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -1.1971   -0.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1201   -2.5354   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631   -2.8177   -1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731   -0.1029   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4154    0.0846   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241    0.7193   -1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4017   -1.2828   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.8679    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8289   -2.2265   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -0.1467   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.8170   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478   -1.5409   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.1668   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.4070    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.9502   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506    0.9397    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.4607    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    2.6541    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150    2.1089   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.8983   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    2.6380   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.6185   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    2.3362    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.6731    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.0223    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5330    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.2630    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    1.4841    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.2807   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.3296    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.4590    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.8424    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.6929   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -1.3625    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.6782   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.7293   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -1.0312   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.7339    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.0420    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -3.3002    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734   -2.4721    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -2.3250   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.6673   -1.7225 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
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 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
 17 56  1  0
 19 57  1  1
 20 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
M  END

HEADER    PROTEIN                                 26-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-21         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.865  10.312   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      32.532   8.002   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      36.533   8.772   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      31.198  10.312   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.532  11.082   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      35.199  11.082   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      35.199   9.542   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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   18                                                       
CONECT   16   17   21                                                       
CONECT   17   16   19   20   25                                             
CONECT   18   15   20   22                                                  
CONECT   19   17   23   24                                                  
CONECT   20   17   18                                                       
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0242111
HETATM    1  C1  UNL     1      -8.308  -1.233  -0.252  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.706  -0.190  -1.155  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.288  -0.544  -1.484  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.436  -0.636  -0.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.358   0.638   0.543  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.803   1.756  -0.232  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.495   1.678  -0.869  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.312   1.477  -0.028  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.122   0.239   0.740  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.799   0.334   1.518  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.327   0.488   0.547  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.601   0.527   1.378  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.788   0.704   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.923  -0.427  -0.464  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.116  -0.247  -1.373  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.382  -0.179  -0.631  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.748   0.891   0.164  1.00  0.00           O  
HETATM   18  N1  UNL     1       6.176  -1.206  -0.758  1.00  0.00           N  
HETATM   19  C17 UNL     1       7.438  -1.197  -0.052  1.00  0.00           C  
HETATM   20  C18 UNL     1       8.120  -2.535  -0.199  1.00  0.00           C  
HETATM   21  O2  UNL     1       8.363  -2.818  -1.539  1.00  0.00           O  
HETATM   22  C19 UNL     1       8.273  -0.103  -0.591  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.415   0.085  -0.118  1.00  0.00           O  
HETATM   24  O4  UNL     1       7.824   0.719  -1.605  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.402  -1.283  -0.516  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.218  -0.868   0.801  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.829  -2.227  -0.345  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.253  -0.147  -2.137  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.797   0.817  -0.716  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.248  -1.541  -1.977  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.869   0.167  -2.233  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.874  -1.407   0.408  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.428  -0.950  -0.547  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.451   0.940   0.799  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.943   0.461   1.524  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.743   2.654   0.496  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.615   2.109  -0.952  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.461   0.898  -1.702  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.382   2.638  -1.492  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.421   1.618  -0.722  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.148   2.336   0.705  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.018  -0.673   0.080  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.893  -0.022   1.458  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.714  -0.533   2.167  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.930   1.263   2.146  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.326   1.484   0.010  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.325  -0.281  -0.234  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.575   1.330   2.118  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.740  -0.459   1.903  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.720   0.842   1.096  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.653   1.693  -0.035  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.103  -1.362   0.152  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.013  -0.678  -1.048  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.015   0.729  -1.918  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.131  -1.031  -2.167  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.119   0.734   1.106  1.00  0.00           H  
HETATM   57  H33 UNL     1       7.208  -1.042   1.029  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.456  -3.300   0.239  1.00  0.00           H  
HETATM   59  H35 UNL     1       9.073  -2.472   0.365  1.00  0.00           H  
HETATM   60  H36 UNL     1       9.156  -2.325  -1.869  1.00  0.00           H  
HETATM   61  H37 UNL     1       8.156   1.667  -1.723  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   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   18   18
CONECT   17   56
CONECT   18   19
CONECT   19   20   22   57
CONECT   20   21   58   59
CONECT   21   60
CONECT   22   23   23   24
CONECT   24   61
END

HMDB0242111
     RDKit          3D
N-Hexadecanoyl-serine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.3075   -1.2327   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7062   -0.1905   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.5442   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.6363   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.6378    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    1.7558   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.6776   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.4774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.2394    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.3338    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.4881    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.5266    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.7039    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.4270   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2470   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.1785   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    0.8910    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -1.2056   -0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -1.1971   -0.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1201   -2.5354   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631   -2.8177   -1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731   -0.1029   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4154    0.0846   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241    0.7193   -1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4017   -1.2828   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.8679    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8289   -2.2265   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -0.1467   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.8170   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478   -1.5409   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.1668   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.4070    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.9502   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506    0.9397    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.4607    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    2.6541    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150    2.1089   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.8983   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    2.6380   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.6185   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    2.3362    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.6731    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.0223    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5330    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.2630    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    1.4841    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.2807   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.3296    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.4590    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.8424    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.6929   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -1.3625    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.6782   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.7293   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -1.0312   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.7339    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.0420    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -3.3002    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734   -2.4721    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -2.3250   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.6673   -1.7225 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
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 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
 17 56  1  0
 19 57  1  1
 20 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₇NO₄

Average Molecular Weight

343.508

Monoisotopic Molecular Weight

343.272258675

IUPAC Name

(2S)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propanoic acid

Traditional Name

(2S)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(N=C(O)CCCCCCCCCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1

InChI Key

BFVRFWIQTACAPT-KRWDZBQOSA-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
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020101 )

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	5.18	ALOGPS
logP	5.49	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	0.77	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	17	ChemAxon
Refractivity	96.45 m³·mol⁻¹	ChemAxon
Polarizability	42.5 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]+	184.707	30932474
DeepCCS	[M-H]-	182.349	30932474
DeepCCS	[M-2H]-	215.236	30932474
DeepCCS	[M+Na]+	190.8	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Hexadecanoyl-serine	[H][C@@](CO)(N=C(O)CCCCCCCCCCCCCCC)C(O)=O	3058.1	Standard polar	33892256
N-Hexadecanoyl-serine	[H][C@@](CO)(N=C(O)CCCCCCCCCCCCCCC)C(O)=O	2629.5	Standard non polar	33892256
N-Hexadecanoyl-serine	[H][C@@](CO)(N=C(O)CCCCCCCCCCCCCCC)C(O)=O	2738.3	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-Hexadecanoyl-serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002p-7592000000-8260f37bc8ffb0dce393	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hexadecanoyl-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-Hexadecanoyl-serine 10V, Positive-QTOF	splash10-052o-4779000000-2feab0d6dc37ca985e83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoyl-serine 20V, Positive-QTOF	splash10-052r-9552000000-911cd5118408c48c580a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoyl-serine 40V, Positive-QTOF	splash10-0bt9-9300000000-d2af37fa6d12d06ecda4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoyl-serine 10V, Negative-QTOF	splash10-0076-0289000000-68b577956daddc8eed06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoyl-serine 20V, Negative-QTOF	splash10-000l-0293000000-48c445819bdf1c6dd3b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hexadecanoyl-serine 40V, Negative-QTOF	splash10-0pbl-9250000000-30c4edfc3d0b25ea0a37	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

4956046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6453686

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

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-Hexadecanoyl-serine (HMDB0242111)

MOL for HMDB0242111 (N-Hexadecanoyl-serine)

3D MOL for HMDB0242111 (N-Hexadecanoyl-serine)

3D SDF for HMDB0242111 (N-Hexadecanoyl-serine)

3D-SDF for HMDB0242111 (N-Hexadecanoyl-serine)

PDB for HMDB0242111 (N-Hexadecanoyl-serine)

3D PDB for HMDB0242111 (N-Hexadecanoyl-serine)

SMILES for HMDB0242111 (N-Hexadecanoyl-serine)

INCHI for HMDB0242111 (N-Hexadecanoyl-serine)

Structure for HMDB0242111 (N-Hexadecanoyl-serine)

3D Structure for HMDB0242111 (N-Hexadecanoyl-serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra