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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-11-25 18:51:43 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240594

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Palmitoyltaurine

Description

N-Palmitoyltaurine, also known as N-hexadecanoyltaurine, belongs to the class of organic compounds known as N-acyl amines. N-Acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N-palmitoyltaurine is considered to be a fatty amide lipid molecule. N-Palmitoyltaurine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Specifically, N-palmitoyltaurine belongs to the N-acyl taurines (NATs) fatty acid amide class. NATs with chains ranging in length from C16 to C24 have been identified in mice brain, liver, and kidney tissues. NATs were found to be regulated by the integral membrane enzyme fatty acid amide hydrolase (FAAH) and activated calcium channels from the transient receptor potential (TRP) family such as TRPV1 and TRPV4 (PMID: 16866345 ).

Structure

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

HMDB0240594
     RDKit          3D
N-Palmitoyltaurine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.0036   -2.0651    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460   -0.6223    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067    0.3455   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279    0.2727   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.9901   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.8366   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.2577   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.3099   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.5645    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.6236    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.7259   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    1.8792   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    2.3030    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    1.5133    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.1459    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.0676    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.1013    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.1937    1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.3228    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.6140   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012   -0.8440   -0.8724 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.1402   -0.1708   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -0.2998    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543   -2.4971   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431   -2.3036   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0174   -2.5889    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -2.5787    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -0.4009    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2443   -0.3676    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.3777    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426    0.3860   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    1.1125   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    0.5021    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -1.7639    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.3076   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.7835   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.5787    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.1797   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.2849   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.9991   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.7145   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.3315    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    1.4865    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.3689   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.5340    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.6324   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.6826   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.8391   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    2.4963   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.5585    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    3.3966    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    1.5019    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    2.0890    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.4229    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -0.3911    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -2.0447    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -1.0382    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -2.3980    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -1.0493   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.4410   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5340   -2.7212   -1.8670 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 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
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
M  END


  Mrv1652311251919332D          

 24 23  0  0  0  0            999 V2000
 9994.6795 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3944 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1092 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8242 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5389 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2527 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9684 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6840 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3975 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1132 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8288 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5424 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2580 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9716 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6872 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4049 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9648 9997.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2498 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5329 9997.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8181 9998.0127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4065 9998.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2318 9998.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1013 9997.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6795 9998.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 24  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240594

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

> <INCHI_KEY>
LPDJCYFKKSLKRO-UHFFFAOYSA-N

> <FORMULA>
C18H37NO4S

> <MOLECULAR_WEIGHT>
363.56

> <EXACT_MASS>
363.244329849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36151337030179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexadecanamidoethane-1-sulfonic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7481506147864283

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.520178184425294

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7650544156013552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4112508311672327

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
98.48879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-palmitoyl taurine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240594
     RDKit          3D
N-Palmitoyltaurine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.0036   -2.0651    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460   -0.6223    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067    0.3455   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279    0.2727   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.9901   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.8366   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.2577   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.3099   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.5645    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.6236    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.7259   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    1.8792   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    2.3030    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    1.5133    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.1459    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.0676    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.1013    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.1937    1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.3228    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.6140   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012   -0.8440   -0.8724 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.1402   -0.1708   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -0.2998    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543   -2.4971   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431   -2.3036   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0174   -2.5889    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -2.5787    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -0.4009    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2443   -0.3676    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.3777    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426    0.3860   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    1.1125   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    0.5021    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -1.7639    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.3076   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.7835   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.5787    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.1797   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.2849   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.9991   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.7145   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.3315    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    1.4865    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.3689   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.5340    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.6324   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.6826   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.8391   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    2.4963   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.5585    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    3.3966    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    1.5019    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    2.0890    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.4229    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -0.3911    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -2.0447    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -1.0382    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -2.3980    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -1.0493   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.4410   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5340   -2.7212   -1.8670 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 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
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
M  END

HEADER    PROTEIN                                 25-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-NOV-19         0                                  
HETATM    1  C   UNK     0    8656.7358662.957   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8658.0708662.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8659.4048662.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8660.7388662.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8662.0738662.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.4058662.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.7418662.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.0778662.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.4098662.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.7458662.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8670.0808662.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8671.4128662.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8672.7488662.957   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8674.0808662.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8675.4168662.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8676.7568662.189   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8655.4018662.189   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8654.0668662.957   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8652.7288662.189   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0    8651.3948662.957   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0    8650.6268664.296   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8652.1668664.296   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8650.0568662.185   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8656.7358664.496   0.000  0.00  0.00           O+0
CONECT    1    2   17   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0240594
HETATM    1  C1  UNL     1      -8.004  -2.065   0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.146  -0.622   0.798  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.407   0.346  -0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.928   0.273  -0.065  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.306  -0.990  -0.532  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.783  -0.837  -0.499  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.281   0.258  -1.369  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.746   0.310  -1.298  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.341   0.564   0.097  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.190   0.624   0.206  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.740   1.726  -0.614  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.210   1.879  -0.562  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.826   2.303   0.685  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.756   1.513   1.933  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.312   0.146   1.760  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.734   0.068   1.389  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.430   1.101   1.290  1.00  0.00           O  
HETATM   18  N1  UNL     1       5.317  -1.194   1.142  1.00  0.00           N  
HETATM   19  C17 UNL     1       6.700  -1.323   0.775  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.058  -0.614  -0.513  1.00  0.00           C  
HETATM   21  S1  UNL     1       8.801  -0.844  -0.872  1.00  0.00           S  
HETATM   22  O2  UNL     1       9.140  -0.171  -2.149  1.00  0.00           O  
HETATM   23  O3  UNL     1       9.568  -0.300   0.301  1.00  0.00           O  
HETATM   24  O4  UNL     1       9.054  -2.497  -1.019  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.643  -2.304  -0.531  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.017  -2.589   0.526  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.439  -2.579   1.296  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.940  -0.401   1.877  1.00  0.00           H  
HETATM   29  H5  UNL     1      -9.244  -0.368   0.694  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.664   1.378   0.359  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.843   0.386  -1.085  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.561   1.112  -0.705  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.543   0.502   0.956  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.501  -1.764   0.251  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.586  -1.308  -1.535  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.312  -1.783  -0.829  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.550  -0.579   0.566  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.598   0.180  -2.423  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.595   1.285  -1.041  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.369   0.999  -2.066  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.408  -0.715  -1.617  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.605  -0.332   0.719  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.804   1.486   0.494  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.502  -0.369  -0.300  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.488   0.534   1.236  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.395   1.632  -1.691  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.229   2.683  -0.223  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.632   0.839  -0.796  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.583   2.496  -1.453  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.921   2.559   0.427  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.481   3.397   0.950  1.00  0.00           H  
HETATM   52  H28 UNL     1       1.827   1.502   2.500  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.473   2.089   2.675  1.00  0.00           H  
HETATM   54  H30 UNL     1       2.676  -0.423   1.039  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.235  -0.391   2.755  1.00  0.00           H  
HETATM   56  H32 UNL     1       4.733  -2.045   1.228  1.00  0.00           H  
HETATM   57  H33 UNL     1       7.390  -1.038   1.600  1.00  0.00           H  
HETATM   58  H34 UNL     1       6.909  -2.398   0.592  1.00  0.00           H  
HETATM   59  H35 UNL     1       6.518  -1.049  -1.374  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.799   0.441  -0.444  1.00  0.00           H  
HETATM   61  H37 UNL     1       9.534  -2.721  -1.867  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   17   18
CONECT   18   19   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   61
END

HMDB0240594
     RDKit          3D
N-Palmitoyltaurine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.0036   -2.0651    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460   -0.6223    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067    0.3455   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279    0.2727   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.9901   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.8366   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.2577   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.3099   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.5645    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.6236    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.7259   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    1.8792   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    2.3030    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    1.5133    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.1459    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.0676    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.1013    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.1937    1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.3228    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.6140   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012   -0.8440   -0.8724 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.1402   -0.1708   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -0.2998    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543   -2.4971   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431   -2.3036   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0174   -2.5889    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -2.5787    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -0.4009    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2443   -0.3676    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.3777    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426    0.3860   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    1.1125   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    0.5021    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -1.7639    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.3076   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.7835   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.5787    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.1797   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.2849   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.9991   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.7145   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.3315    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    1.4865    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.3689   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.5340    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.6324   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.6826   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.8391   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    2.4963   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.5585    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    3.3966    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    1.5019    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    2.0890    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.4229    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -0.3911    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -2.0447    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -1.0382    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -2.3980    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -1.0493   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.4410   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5340   -2.7212   -1.8670 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 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
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Hexadecanoyl-taurine	ChEBI
N-Palmitoyl taurine	ChEBI
N-Palmitoyl-taurine	ChEBI
2-[(1-Oxohexadecyl)amino]ethanesulfonic acid	HMDB
N-Hexadecanoyl taurine	HMDB
N-Hexadecanoyltaurine	HMDB
N-Palmitoyltaurine	ChEBI

Chemical Formula

C₁₈H₃₇NO₄S

Average Molecular Weight

363.56

Monoisotopic Molecular Weight

363.244329849

IUPAC Name

2-hexadecanamidoethane-1-sulfonic acid

Traditional Name

N-palmitoyl taurine

CAS Registry Number

83982-06-3

SMILES

CCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

InChI Key

LPDJCYFKKSLKRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020080 )

Ontology

Not Available

Placenta (HMDB: HMDB0240594)

Source

Exogenous

Exogenous (HMDB: HMDB0240594)

Process

Not Available

Role

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	3.6	ALOGPS
logP	3.75	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	-0.77	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	98.49 m³·mol⁻¹	ChemAxon
Polarizability	44.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	191.25	30932474
DeepCCS	[M-H]-	188.194	30932474
DeepCCS	[M-2H]-	222.71	30932474
DeepCCS	[M+Na]+	199.0	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.01 minutes	32390414
Predicted by Siyang on May 30, 2022	18.8814 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3073.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	390.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	577.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	744.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	743.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	366.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1770.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	558.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1739.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	348.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Palmitoyltaurine	CCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O	4573.9	Standard polar	33892256
N-Palmitoyltaurine	CCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O	2680.0	Standard non polar	33892256
N-Palmitoyltaurine	CCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O	3036.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Palmitoyltaurine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C	2969.0	Semi standard non polar	33892256
N-Palmitoyltaurine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C	2904.7	Standard non polar	33892256
N-Palmitoyltaurine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C	3823.2	Standard polar	33892256
N-Palmitoyltaurine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2972.1	Semi standard non polar	33892256
N-Palmitoyltaurine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2981.2	Standard non polar	33892256
N-Palmitoyltaurine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	4016.2	Standard polar	33892256
N-Palmitoyltaurine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2998.8	Semi standard non polar	33892256
N-Palmitoyltaurine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3118.5	Standard non polar	33892256
N-Palmitoyltaurine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3505.4	Standard polar	33892256
N-Palmitoyltaurine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3186.9	Semi standard non polar	33892256
N-Palmitoyltaurine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3163.3	Standard non polar	33892256
N-Palmitoyltaurine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3792.2	Standard polar	33892256
N-Palmitoyltaurine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3198.9	Semi standard non polar	33892256
N-Palmitoyltaurine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3232.2	Standard non polar	33892256
N-Palmitoyltaurine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3974.0	Standard polar	33892256
N-Palmitoyltaurine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.0	Semi standard non polar	33892256
N-Palmitoyltaurine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.5	Standard non polar	33892256
N-Palmitoyltaurine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Palmitoyltaurine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Palmitoyltaurine 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-Palmitoyltaurine 10V, Negative-QTOF	splash10-03di-0009000000-ad80ae5e6bf960509568	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyltaurine 20V, Negative-QTOF	splash10-03di-0009000000-1173cb8bfe45f5e9bb0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyltaurine 40V, Negative-QTOF	splash10-001i-9821000000-34472ad3f7e11cf1e708	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyltaurine 10V, Positive-QTOF	splash10-03fr-0709000000-ceb7bc8ec2df49311a9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyltaurine 20V, Positive-QTOF	splash10-056r-1911000000-912256721835649f50d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyltaurine 40V, Positive-QTOF	splash10-0560-9500000000-f740f9b177d2631ecb20	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Placenta

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

14435932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14504290

PDB ID

Not Available

ChEBI ID

132477

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

Saghatelian A, McKinney MK, Bandell M, Patapoutian A, Cravatt BF: A FAAH-regulated class of N-acyl taurines that activates TRP ion channels. Biochemistry. 2006 Aug 1;45(30):9007-15. doi: 10.1021/bi0608008. [PubMed:16866345 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for N-Palmitoyltaurine (HMDB0240594)

MOL for HMDB0240594 (N-Palmitoyltaurine)

3D MOL for HMDB0240594 (N-Palmitoyltaurine)

3D SDF for HMDB0240594 (N-Palmitoyltaurine)

3D-SDF for HMDB0240594 (N-Palmitoyltaurine)

PDB for HMDB0240594 (N-Palmitoyltaurine)

3D PDB for HMDB0240594 (N-Palmitoyltaurine)

SMILES for HMDB0240594 (N-Palmitoyltaurine)

INCHI for HMDB0240594 (N-Palmitoyltaurine)

Structure for HMDB0240594 (N-Palmitoyltaurine)

3D Structure for HMDB0240594 (N-Palmitoyltaurine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra