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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-11-25 19:03:33 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240595

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Stearoyltaurine

Description

N-Stearoyltaurine, also known as N-octadecanoyltaurine, 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-stearoyltaurine is considered to be a fatty amide lipid molecule. N-Stearoyltaurine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Specifically, N-stearoyltaurine 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


  Mrv1652311251919552D          

 26 25  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
10006.1180 9998.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.8336 9997.6051    0.0000 C   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
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0240595
     RDKit          3D
N-Stearoyltaurine
 67 66  0  0  0  0  0  0  0  0999 V2000
    9.4466   -1.0251   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149    0.1252    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.1322    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.3108    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    0.3209    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.5056    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.5870    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.3867   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.3873    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.2366    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.0582   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.1994   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    1.2142   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.3644   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.2591   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.0970   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.2745   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -1.0805   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.8562   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -1.1514    0.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192   -0.9721    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629    0.4179   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.5590   -0.4351 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.7971   -0.4564   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5583    1.9662   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1503    0.3720    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7994   -0.7214   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.8871    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900   -1.3945   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    0.0276    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    1.0996   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    0.9972    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.7995    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -0.6095    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    1.2368    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -0.6459    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.1099    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    1.4683    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.6849    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -1.5840    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.6748   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.5897   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.1571   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -1.3060    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.5176    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.3310    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.1165   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.9258   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.9295   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.1245   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.3162   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.3071    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.0979    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    1.3616   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    2.3189   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    0.2964   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.4868   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.8281   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -1.2493   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -2.3057    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.5136    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -1.3387    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9250   -1.1642    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6034   -1.7522   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943    0.5259   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1972    1.2062    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429    0.4566    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 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
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
M  END


  Mrv1652311251919552D          

 26 25  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
10006.1180 9998.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.8336 9997.6051    0.0000 C   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
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240595

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

> <INCHI_KEY>
LMIJIHJZVURGQK-UHFFFAOYSA-N

> <FORMULA>
C20H41NO4S

> <MOLECULAR_WEIGHT>
391.61

> <EXACT_MASS>
391.275629978

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.60995274299256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.637287944786429

> <ALOGPS_LOGS>
-6.48

> <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>
107.69079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-stearoyl taurine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240595
     RDKit          3D
N-Stearoyltaurine
 67 66  0  0  0  0  0  0  0  0999 V2000
    9.4466   -1.0251   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149    0.1252    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.1322    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.3108    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    0.3209    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.5056    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.5870    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.3867   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.3873    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.2366    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.0582   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.1994   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    1.2142   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.3644   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.2591   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.0970   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.2745   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -1.0805   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.8562   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -1.1514    0.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192   -0.9721    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629    0.4179   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.5590   -0.4351 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.7971   -0.4564   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5583    1.9662   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1503    0.3720    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7994   -0.7214   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.8871    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900   -1.3945   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    0.0276    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    1.0996   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    0.9972    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.7995    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -0.6095    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    1.2368    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -0.6459    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.1099    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    1.4683    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.6849    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -1.5840    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.6748   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.5897   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.1571   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -1.3060    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.5176    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.3310    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.1165   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.9258   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.9295   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.1245   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.3162   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.3071    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.0979    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    1.3616   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    2.3189   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    0.2964   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.4868   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.8281   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -1.2493   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -2.3057    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.5136    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -1.3387    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9250   -1.1642    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6034   -1.7522   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943    0.5259   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1972    1.2062    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429    0.4566    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 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
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  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
HETATM   25  C   UNK     0    8678.0878662.962   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8679.4238662.196   0.000  0.00  0.00           C+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   25                                                       
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                                                            
CONECT   25   16   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0240595
HETATM    1  C1  UNL     1       9.447  -1.025  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.715   0.125   0.519  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.623   0.132   1.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.278   0.311   0.867  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.167   0.321   1.890  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.797   0.506   1.262  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.483  -0.587   0.305  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.129  -0.387  -0.315  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.079  -0.387   0.750  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.720  -0.237   0.116  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.656   1.058  -0.636  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.725   1.199  -1.247  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.831   1.214  -0.256  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.196   1.364  -0.862  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.558   0.259  -1.822  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.561  -1.097  -1.211  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.516  -1.275  -0.067  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.936  -1.081  -0.398  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.270  -0.856  -1.580  1.00  0.00           O  
HETATM   20  N1  UNL     1      -6.901  -1.151   0.630  1.00  0.00           N  
HETATM   21  C19 UNL     1      -8.319  -0.972   0.397  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.563   0.418  -0.179  1.00  0.00           C  
HETATM   23  S1  UNL     1     -10.336   0.559  -0.435  1.00  0.00           S  
HETATM   24  O2  UNL     1     -10.797  -0.456  -1.413  1.00  0.00           O  
HETATM   25  O3  UNL     1     -10.558   1.966  -0.956  1.00  0.00           O  
HETATM   26  O4  UNL     1     -11.150   0.372   1.021  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.799  -0.721  -1.271  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.966  -1.887   0.102  1.00  0.00           H  
HETATM   29  H3  UNL     1      10.390  -1.395  -0.871  1.00  0.00           H  
HETATM   30  H4  UNL     1      10.699   0.028   0.985  1.00  0.00           H  
HETATM   31  H5  UNL     1       9.676   1.100  -0.007  1.00  0.00           H  
HETATM   32  H6  UNL     1       8.758   0.997   2.245  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.616  -0.800   2.161  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.162  -0.609   0.234  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.275   1.237   0.287  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.178  -0.646   2.455  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.321   1.110   2.653  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.867   1.468   0.687  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.044   0.685   2.039  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.444  -1.584   0.832  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.282  -0.675  -0.476  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.146   0.590  -0.881  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.939  -1.157  -1.097  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.119  -1.306   1.381  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.198   0.518   1.398  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.035  -0.331   0.925  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.558  -1.117  -0.542  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.943   1.926  -0.036  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.333   0.929  -1.535  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.701   2.124  -1.857  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.827   0.316  -1.945  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.840   0.307   0.352  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.683   2.098   0.410  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.951   1.362  -0.050  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.319   2.319  -1.408  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.896   0.296  -2.741  1.00  0.00           H  
HETATM   57  H31 UNL     1      -4.563   0.487  -2.216  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.734  -1.828  -2.030  1.00  0.00           H  
HETATM   59  H33 UNL     1      -2.537  -1.249  -0.763  1.00  0.00           H  
HETATM   60  H34 UNL     1      -4.344  -2.306   0.322  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.192  -0.514   0.706  1.00  0.00           H  
HETATM   62  H36 UNL     1      -6.605  -1.339   1.601  1.00  0.00           H  
HETATM   63  H37 UNL     1      -8.925  -1.164   1.283  1.00  0.00           H  
HETATM   64  H38 UNL     1      -8.603  -1.752  -0.354  1.00  0.00           H  
HETATM   65  H39 UNL     1      -8.094   0.526  -1.177  1.00  0.00           H  
HETATM   66  H40 UNL     1      -8.197   1.206   0.482  1.00  0.00           H  
HETATM   67  H41 UNL     1     -10.543   0.457   1.803  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   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   19   20
CONECT   20   21   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   67
END

HMDB0240595
     RDKit          3D
N-Stearoyltaurine
 67 66  0  0  0  0  0  0  0  0999 V2000
    9.4466   -1.0251   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149    0.1252    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.1322    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.3108    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    0.3209    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.5056    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.5870    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.3867   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.3873    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.2366    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.0582   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.1994   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    1.2142   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.3644   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.2591   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.0970   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.2745   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -1.0805   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.8562   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -1.1514    0.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192   -0.9721    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629    0.4179   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.5590   -0.4351 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.7971   -0.4564   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5583    1.9662   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1503    0.3720    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7994   -0.7214   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.8871    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900   -1.3945   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    0.0276    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    1.0996   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    0.9972    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.7995    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -0.6095    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    1.2368    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -0.6459    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.1099    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    1.4683    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.6849    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -1.5840    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.6748   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.5897   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.1571   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -1.3060    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.5176    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.3310    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.1165   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.9258   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.9295   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.1245   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.3162   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.3071    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.0979    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    1.3616   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    2.3189   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    0.2964   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.4868   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.8281   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -1.2493   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -2.3057    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.5136    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -1.3387    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9250   -1.1642    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6034   -1.7522   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943    0.5259   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1972    1.2062    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429    0.4566    1.8032 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
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 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 23 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
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  7 41  1  0
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  8 43  1  0
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  9 45  1  0
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 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Octadecanoyl-taurine	ChEBI
N-Octadecanoyltaurine	ChEBI
N-Stearoyl taurine	ChEBI
N-Stearoyl-taurine	ChEBI
2-[(1-Oxooctadecyl)amino]ethanesulfonic acid	HMDB
N-Stearoyltaurine	HMDB

Chemical Formula

C₂₀H₄₁NO₄S

Average Molecular Weight

391.61

Monoisotopic Molecular Weight

391.275629978

IUPAC Name

2-octadecanamidoethane-1-sulfonic acid

Traditional Name

N-stearoyl taurine

CAS Registry Number

63155-80-6

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

InChI Key

LMIJIHJZVURGQK-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 (LMFA08020078 )

Ontology

Not Available

Placenta (HMDB: HMDB0240595)

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	4.26	ALOGPS
logP	4.64	ChemAxon
logS	-6.5	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	19	ChemAxon
Refractivity	107.69 m³·mol⁻¹	ChemAxon
Polarizability	48.61 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]+	198.117	30932474
DeepCCS	[M-H]-	195.567	30932474
DeepCCS	[M-2H]-	228.77	30932474
DeepCCS	[M+Na]+	205.334	30932474
AllCCS	[M+H]+	205.4	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	207.4	32859911
AllCCS	[M+Na]+	208.0	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	202.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Stearoyltaurine	CCCCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O	4720.1	Standard polar	33892256
N-Stearoyltaurine	CCCCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O	2892.3	Standard non polar	33892256
N-Stearoyltaurine	CCCCCCCCCCCCCCCCCC(=O)NCCS(O)(=O)=O	3243.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Stearoyltaurine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C	3172.3	Semi standard non polar	33892256
N-Stearoyltaurine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C	3108.9	Standard non polar	33892256
N-Stearoyltaurine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C	4032.9	Standard polar	33892256
N-Stearoyltaurine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	3183.2	Semi standard non polar	33892256
N-Stearoyltaurine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	3182.4	Standard non polar	33892256
N-Stearoyltaurine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	4214.3	Standard polar	33892256
N-Stearoyltaurine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3201.0	Semi standard non polar	33892256
N-Stearoyltaurine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3319.7	Standard non polar	33892256
N-Stearoyltaurine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3695.1	Standard polar	33892256
N-Stearoyltaurine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3384.5	Semi standard non polar	33892256
N-Stearoyltaurine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3363.7	Standard non polar	33892256
N-Stearoyltaurine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3989.1	Standard polar	33892256
N-Stearoyltaurine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3410.5	Semi standard non polar	33892256
N-Stearoyltaurine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3431.3	Standard non polar	33892256
N-Stearoyltaurine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	4163.8	Standard polar	33892256
N-Stearoyltaurine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3673.3	Semi standard non polar	33892256
N-Stearoyltaurine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.8	Standard non polar	33892256
N-Stearoyltaurine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyltaurine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyltaurine 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-Stearoyltaurine 10V, Negative-QTOF	splash10-0006-0009000000-97664d97b56e86a2d9a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyltaurine 20V, Negative-QTOF	splash10-0006-0009000000-1f3d216fcec862e2f111	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyltaurine 40V, Negative-QTOF	splash10-001i-9613000000-ed39ca04689857c7e89c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyltaurine 10V, Positive-QTOF	splash10-002f-0709000000-6836b1d1277986d36491	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyltaurine 20V, Positive-QTOF	splash10-056r-1901000000-ca250af692fca2314c41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyltaurine 40V, Positive-QTOF	splash10-0560-9500000000-61d66a395aa9ef6e7c6b	2021-09-24	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

147194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168274

PDB ID

Not Available

ChEBI ID

132479

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-Stearoyltaurine (HMDB0240595)

MOL for HMDB0240595 (N-Stearoyltaurine)

3D MOL for HMDB0240595 (N-Stearoyltaurine)

3D SDF for HMDB0240595 (N-Stearoyltaurine)

3D-SDF for HMDB0240595 (N-Stearoyltaurine)

PDB for HMDB0240595 (N-Stearoyltaurine)

3D PDB for HMDB0240595 (N-Stearoyltaurine)

SMILES for HMDB0240595 (N-Stearoyltaurine)

INCHI for HMDB0240595 (N-Stearoyltaurine)

Structure for HMDB0240595 (N-Stearoyltaurine)

3D Structure for HMDB0240595 (N-Stearoyltaurine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra