NP-MRD: Showing NP-Card for 3-Hydroxyoctadecanoic acid (NP0023408)

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Record Information

Version

1.0

Created at

2021-01-06 08:29:28 UTC

Updated at

2021-07-15 17:41:40 UTC

NP-MRD ID

NP0023408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxyoctadecanoic acid

Provided By

NPAtlas

Description

Dl-3-hydroxy stearic acid is also known as 3-hydroxystearate. 3-Hydroxyoctadecanoic acid is found in Centaurea aspera and Pyrococcus furiosus. It was first documented in 1997 (PMID: 9098079). Based on a literature review very few articles have been published on Dl-3-hydroxy stearic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105413D          

 57 56  0  0  0  0            999 V2000
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    7.5550    0.2944    1.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0115    0.4373    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.9627    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.4484   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -1.5370    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.2359   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.6777   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.7716   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.5485   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -2.1861    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.8627    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.9470    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.6279    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -1.6816   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.1830   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    1.2020   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.0214   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.3317    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -1.5871    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454    1.2348    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7823   -1.1058    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.9616   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    0.5816   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090    2.8582   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  1  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <INCHI_KEY>
POMQYTSPMKEQNB-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.483

> <EXACT_MASS>
300.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.091879350994205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
5.914909040666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.80109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxystearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 56  0  0  0  0  0  0  0  0999 V2000
    8.9542   -0.1694    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    0.2944    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.2563   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.7521    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.7449   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.2363   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.4293    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.0060    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.1574   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -0.5534   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.1079    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.4346    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.5902   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    0.1034   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -0.4932    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5308    0.1723    0.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1346   -0.4544    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4599    0.1054   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7398    0.7853   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713    0.2184    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354    2.0290   -0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762   -0.2837   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670   -1.1279    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552    0.6047    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.3873    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430    1.3366    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    0.8809   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -0.7858   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    0.0768    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.7678    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    1.4509   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.2762   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.4054   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    2.2626   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.4373    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.9627    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.4484   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -1.5370    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.2359   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.6777   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.7716   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.5485   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -2.1861    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.8627    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.9470    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.6279    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -1.6816   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.1830   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    1.2020   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.0214   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.3317    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -1.5871    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454    1.2348    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7823   -1.1058    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.9616   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    0.5816   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090    2.8582   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.954  -0.169   0.780  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.555   0.294   1.062  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.678   0.256  -0.171  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.293   0.752   0.265  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.347   0.745  -0.923  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.003   1.236  -0.476  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.357   0.429   0.595  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.102  -1.006   0.226  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.202  -1.157  -0.964  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.154  -0.553  -0.790  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.949  -1.108   0.330  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.311  -0.435   0.456  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.150  -0.590  -0.763  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.465   0.103  -0.589  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.203  -0.493   0.581  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.531   0.172   0.786  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.135  -0.454   1.897  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.460   0.105  -0.386  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.740   0.785  -0.079  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.571   0.218   0.660  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.035   2.029  -0.589  0.00  0.00           O+0
HETATM   22  H   UNK     0       9.076  -0.284  -0.322  0.00  0.00           H+0
HETATM   23  H   UNK     0       9.167  -1.128   1.303  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.655   0.605   1.151  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.096  -0.387   1.806  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.543   1.337   1.437  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.054   0.881  -0.991  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.618  -0.786  -0.518  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.963   0.077   1.063  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.350   1.768   0.658  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.712   1.451  -1.696  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.301  -0.276  -1.362  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.306   1.405  -1.323  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.172   2.263  -0.040  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.011   0.437   1.491  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.435   0.963   0.904  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.083  -1.448  -0.049  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.751  -1.537   1.116  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.121  -2.236  -1.193  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.697  -0.678  -1.829  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.703  -0.772  -1.754  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.110   0.549  -0.720  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.141  -2.186   0.277  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.420  -0.863   1.294  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.773  -0.947   1.351  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.135   0.628   0.743  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.267  -1.682  -0.949  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.625  -0.183  -1.657  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.338   1.202  -0.474  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.123  -0.021  -1.480  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.645  -0.332   1.550  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.285  -1.587   0.467  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.345   1.235   1.056  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.782  -1.106   1.519  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.672  -0.962  -0.630  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.027   0.582  -1.292  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.509   2.858  -0.366  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   39   40                                             
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   49   50                                             
CONECT   15   14   16   51   52                                             
CONECT   16   15   17   18   53                                             
CONECT   17   16   54                                                       
CONECT   18   16   19   55   56                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   57                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

RDKit          3D

57 56  0  0  0  0  0  0  0  0999 V2000
    8.9542   -0.1694    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    0.2944    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2930    0.7521    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.7449   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0541    0.8809   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -0.7858   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    0.0768    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.7678    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    1.4509   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.2762   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.4054   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    2.2626   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.4373    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.9627    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.4484   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -1.5370    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.2359   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.6777   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.7716   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.5485   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -2.1861    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.8627    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.9470    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.6279    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -1.6816   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.1830   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    1.2020   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.0214   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.3317    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -1.5871    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454    1.2348    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7823   -1.1058    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.9616   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    0.5816   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090    2.8582   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxystearic acid	ChEBI
3-Hydroxystearate	Generator
DL-3-Hydroxy stearate	Generator
3-Hydroxyoctadecanoate	MeSH

Chemical Formula

C₁₈H₃₆O₃

Average Mass

300.4830 Da

Monoisotopic Mass

300.26645 Da

IUPAC Name

(3S)-3-hydroxyoctadecanoic acid

Traditional Name

(S)-3-hydroxystearic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChI Key

POMQYTSPMKEQNB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centaurea aspera	LOTUS Database	35616633
Pyrococcus furiosus	NPAtlas	9098079

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Beta-hydroxy acid
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hydroxystearic acid (CHEBI:50579 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	6.83	ALOGPS
logP	5.91	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	87.8 m³·mol⁻¹	ChemAxon
Polarizability	38.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005900

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4446034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282907

PDB ID

Not Available

ChEBI ID

50578

Good Scents ID

Not Available

References

General References

Carballeira NM, Reyes M, Sostre A, Huang H, Verhagen MF, Adams MW: Unusual fatty acid compositions of the hyperthermophilic archaeon Pyrococcus furiosus and the bacterium Thermotoga maritima. J Bacteriol. 1997 Apr;179(8):2766-8. doi: 10.1128/jb.179.8.2766-2768.1997. [PubMed:9098079 ]

Showing NP-Card for 3-Hydroxyoctadecanoic acid (NP0023408)

MOL for NP0023408 (3-Hydroxyoctadecanoic acid)

3D MOL for NP0023408 (3-Hydroxyoctadecanoic acid)

3D SDF for NP0023408 (3-Hydroxyoctadecanoic acid)

3D-SDF for NP0023408 (3-Hydroxyoctadecanoic acid)

PDB for NP0023408 (3-Hydroxyoctadecanoic acid)

3D PDB for NP0023408 (3-Hydroxyoctadecanoic acid)

SMILES for NP0023408 (3-Hydroxyoctadecanoic acid)

INCHI for NP0023408 (3-Hydroxyoctadecanoic acid)

Structure for NP0023408 (3-Hydroxyoctadecanoic acid)

3D Structure for NP0023408 (3-Hydroxyoctadecanoic acid)