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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:23:15 UTC

Update Date

2021-08-26 21:23:15 UTC

HMDB ID

HMDB0242113

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oleoyltaurine

Description

Oleoyltaurine 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, oleoyltaurine is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Oleoyltaurine.

Structure

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


  Mrv1652308262123332D          

 28 27  0  0  0  0            999 V2000
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  4  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  END

HMDB0242113
     RDKit          3D
Oleoyltaurine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -9.1412    1.8880   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4602    0.9793   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.0173   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255   -0.9389   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -0.1570    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -1.1550    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.4836    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.3195    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.5628    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.7726    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.1536    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.6689    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.2296    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.3165    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -2.2241   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -1.5110   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -0.8317    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -0.1616   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.8371   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -0.5136   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    0.0477   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    1.4801   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    1.5345    0.9435 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8167    0.9918    1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    0.7264    1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    3.1574    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7575    1.2404   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7191    2.6734   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.2931   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    1.6754   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1932    0.4582   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045    0.6171   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -0.5160   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -1.5450   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370   -1.6767   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    0.5073    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.3803   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.8553    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.7568    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.1733    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.2499    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    1.0966    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.8709    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.0978   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.4632   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -0.9185    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.5063    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.1821    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    1.4740    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.4540   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.6534   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.9207    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.0047    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -2.6709   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -3.0158    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.7539   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.2674   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -1.5126    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.0215    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.6558   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   -0.5009   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.1216   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    2.0529   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845    1.8942   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    3.6810    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 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
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 26 65  1  0
M  END


  Mrv1652308262123332D          

 28 27  0  0  0  0            999 V2000
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  4  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242113

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO4S/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/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-

> <INCHI_KEY>
KOGRJTUIKPMZEJ-KTKRTIGZSA-N

> <FORMULA>
C20H39NO4S

> <MOLECULAR_WEIGHT>
389.6

> <EXACT_MASS>
389.259979914

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.607453396089014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-N-(2-sulfoethyl)octadec-9-enimidic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.646371943544005

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.142634379882895

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3457799541335724

> <JCHEM_PKA_STRONGEST_BASIC>
6.1625094067201465

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
109.32909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-(2-sulfoethyl)octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242113
     RDKit          3D
Oleoyltaurine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -9.1412    1.8880   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4602    0.9793   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.0173   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255   -0.9389   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -0.1570    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -1.1550    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.4836    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.3195    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.5628    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.7726    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.1536    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.6689    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.2296    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.3165    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -2.2241   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -1.5110   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -0.8317    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -0.1616   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.8371   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -0.5136   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    0.0477   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    1.4801   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    1.5345    0.9435 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8167    0.9918    1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    0.7264    1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    3.1574    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7575    1.2404   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7191    2.6734   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.2931   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    1.6754   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1932    0.4582   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045    0.6171   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -0.5160   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -1.5450   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370   -1.6767   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    0.5073    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.3803   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.8553    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.7568    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.1733    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.2499    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    1.0966    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.8709    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.0978   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.4632   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -0.9185    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.5063    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.1821    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    1.4740    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.4540   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.6534   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.9207    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.0047    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -2.6709   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -3.0158    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.7539   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.2674   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -1.5126    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.0215    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.6558   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   -0.5009   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.1216   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    2.0529   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845    1.8942   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    3.6810    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 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
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 26 65  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      10.931  15.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931  14.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597  13.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597  11.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  10.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   9.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   8.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   7.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      17.599   4.001   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      16.266   6.311   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      22.934   5.541   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      22.370   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.830   6.105   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      21.600   4.771   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       4.263   7.081   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.263   4.001   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   20                                                       
CONECT   18   19   21                                                       
CONECT   19   18   26                                                       
CONECT   20   17   21   22                                                  
CONECT   21   18   20                                                       
CONECT   22   20                                                            
CONECT   23   26                                                            
CONECT   24   26                                                            
CONECT   25   26                                                            
CONECT   26   19   23   24   25                                             
CONECT   27    9                                                            
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0242113
HETATM    1  C1  UNL     1      -9.141   1.888  -1.950  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.460   0.979  -0.914  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.621   0.017  -1.716  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.925  -0.939  -0.792  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.035  -0.157   0.142  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.331  -1.155   1.047  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.414  -0.484   2.023  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.326   0.320   1.342  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.509  -0.563   0.497  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.232  -0.773   0.624  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.391  -0.154   1.645  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.689   0.669   0.939  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.507  -0.230   0.059  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.174  -1.317   0.826  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.018  -2.224  -0.040  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.119  -1.511  -0.752  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.094  -0.832   0.181  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.136  -0.162  -0.636  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.795   0.837  -1.556  1.00  0.00           O  
HETATM   20  N1  UNL     1       7.363  -0.514  -0.485  1.00  0.00           N  
HETATM   21  C19 UNL     1       8.464   0.048  -1.205  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.642   1.480  -0.821  1.00  0.00           C  
HETATM   23  S1  UNL     1       8.963   1.534   0.943  1.00  0.00           S  
HETATM   24  O2  UNL     1       7.817   0.992   1.712  1.00  0.00           O  
HETATM   25  O3  UNL     1      10.178   0.726   1.259  1.00  0.00           O  
HETATM   26  O4  UNL     1       9.160   3.157   1.346  1.00  0.00           O  
HETATM   27  H1  UNL     1      -9.757   1.240  -2.591  1.00  0.00           H  
HETATM   28  H2  UNL     1      -9.719   2.673  -1.451  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.312   2.293  -2.578  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.795   1.675  -0.350  1.00  0.00           H  
HETATM   31  H5  UNL     1      -9.193   0.458  -0.282  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.804   0.617  -2.218  1.00  0.00           H  
HETATM   33  H7  UNL     1      -8.228  -0.516  -2.479  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.673  -1.545  -0.209  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.337  -1.677  -1.397  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.669   0.507   0.767  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.293   0.380  -0.476  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.782  -1.855   0.387  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.108  -1.757   1.558  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.017   0.173   2.667  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.931  -1.250   2.652  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.763   1.097   0.665  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.751   0.871   2.084  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.033  -1.098  -0.324  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.756  -1.463  -0.077  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.107  -0.919   2.304  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.935   0.506   2.352  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.334   1.182   1.688  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.238   1.474   0.331  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.318   0.454  -0.363  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.927  -0.653  -0.784  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.695  -0.921   1.705  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.368  -2.005   1.224  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.353  -2.671  -0.794  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.422  -3.016   0.598  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.770  -0.754  -1.471  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.682  -2.267  -1.337  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.549  -1.513   0.896  1.00  0.00           H  
HETATM   59  H33 UNL     1       4.586  -0.021   0.771  1.00  0.00           H  
HETATM   60  H34 UNL     1       5.323   1.656  -1.188  1.00  0.00           H  
HETATM   61  H35 UNL     1       9.390  -0.501  -0.865  1.00  0.00           H  
HETATM   62  H36 UNL     1       8.417  -0.122  -2.296  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.732   2.053  -1.065  1.00  0.00           H  
HETATM   64  H38 UNL     1       9.485   1.894  -1.383  1.00  0.00           H  
HETATM   65  H39 UNL     1       9.431   3.681   0.544  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   20   20
CONECT   19   60
CONECT   20   21
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   65
END

HMDB0242113
     RDKit          3D
Oleoyltaurine
 65 64  0  0  0  0  0  0  0  0999 V2000
   -9.1412    1.8880   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4602    0.9793   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.0173   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255   -0.9389   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -0.1570    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -1.1550    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.4836    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.3195    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.5628    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.7726    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.1536    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.6689    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.2296    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.3165    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -2.2241   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -1.5110   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -0.8317    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -0.1616   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.8371   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -0.5136   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    0.0477   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    1.4801   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    1.5345    0.9435 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8167    0.9918    1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    0.7264    1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    3.1574    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7575    1.2404   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7191    2.6734   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.2931   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    1.6754   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1932    0.4582   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045    0.6171   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -0.5160   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -1.5450   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370   -1.6767   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    0.5073    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.3803   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.8553    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.7568    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.1733    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.2499    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    1.0966    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.8709    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.0978   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.4632   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -0.9185    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.5063    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.1821    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    1.4740    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.4540   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.6534   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.9207    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.0047    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -2.6709   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -3.0158    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.7539   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.2674   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -1.5126    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.0215    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.6558   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   -0.5009   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.1216   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    2.0529   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845    1.8942   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    3.6810    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 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
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 26 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-oxo-9Z-Octadecenyl)amino]-ethanesulfonic acid	ChEBI
2-{[(9Z)-octadec-9-enoyl]amino}ethane-1-sulfonic acid	ChEBI
N-(9Z-Octadecenoyl)-taurine	ChEBI
N-Oleoyl taurine	ChEBI
2-[(1-oxo-9Z-Octadecenyl)amino]-ethanesulfonate	Generator
2-[(1-oxo-9Z-Octadecenyl)amino]-ethanesulphonate	Generator
2-[(1-oxo-9Z-Octadecenyl)amino]-ethanesulphonic acid	Generator
2-{[(9Z)-octadec-9-enoyl]amino}ethane-1-sulfonate	Generator
2-{[(9Z)-octadec-9-enoyl]amino}ethane-1-sulphonate	Generator
2-{[(9Z)-octadec-9-enoyl]amino}ethane-1-sulphonic acid	Generator

Chemical Formula

C₂₀H₃₉NO₄S

Average Molecular Weight

389.6

Monoisotopic Molecular Weight

389.259979914

IUPAC Name

(9Z)-N-(2-sulfoethyl)octadec-9-enimidic acid

Traditional Name

(9Z)-N-(2-sulfoethyl)octadec-9-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C20H39NO4S/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/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-

InChI Key

KOGRJTUIKPMZEJ-KTKRTIGZSA-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
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020081 )

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	4.19	ALOGPS
logP	4.65	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	109.33 m³·mol⁻¹	ChemAxon
Polarizability	46.61 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]+	206.223	30932474
DeepCCS	[M-H]-	203.673	30932474
DeepCCS	[M-2H]-	237.031	30932474
DeepCCS	[M+Na]+	212.666	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.4	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	203.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.173 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	3171.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	334.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	638.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	823.9 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	637.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	315.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1856.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	608.2 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	1729.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	597.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	375.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.5 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleoyltaurine	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCS(O)(=O)=O	4512.4	Standard polar	33892256
Oleoyltaurine	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCS(O)(=O)=O	2712.8	Standard non polar	33892256
Oleoyltaurine	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCS(O)(=O)=O	3104.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleoyltaurine,2TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3132.7	Semi standard non polar	33892256
Oleoyltaurine,2TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3191.9	Standard non polar	33892256
Oleoyltaurine,2TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3703.2	Standard polar	33892256
Oleoyltaurine,2TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3550.8	Semi standard non polar	33892256
Oleoyltaurine,2TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3676.2	Standard non polar	33892256
Oleoyltaurine,2TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3674.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oleoyltaurine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-6975000000-b6843d3f90da0e521300	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleoyltaurine 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 - Oleoyltaurine 10V, Positive-QTOF	splash10-006x-0619000000-cbc20e700dd79495d1a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoyltaurine 20V, Positive-QTOF	splash10-05ic-1975000000-ff6d547d05a4d8a6ce6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoyltaurine 40V, Positive-QTOF	splash10-0ac3-4900000000-ae632c769af9d34f669c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoyltaurine 10V, Negative-QTOF	splash10-000i-0009000000-97443b49e37766d07b93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoyltaurine 20V, Negative-QTOF	splash10-000i-0109000000-54cd819684837fdfd16f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoyltaurine 40V, Negative-QTOF	splash10-001i-9754000000-cd5d14da34e4121b5b54	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

4941625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6437033

PDB ID

Not Available

ChEBI ID

146206

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 Oleoyltaurine (HMDB0242113)

MOL for HMDB0242113 (Oleoyltaurine)

3D MOL for HMDB0242113 (Oleoyltaurine)

3D SDF for HMDB0242113 (Oleoyltaurine)

3D-SDF for HMDB0242113 (Oleoyltaurine)

PDB for HMDB0242113 (Oleoyltaurine)

3D PDB for HMDB0242113 (Oleoyltaurine)

SMILES for HMDB0242113 (Oleoyltaurine)

INCHI for HMDB0242113 (Oleoyltaurine)

Structure for HMDB0242113 (Oleoyltaurine)

3D Structure for HMDB0242113 (Oleoyltaurine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra