NP-MRD: Showing NP-Card for (s)-2-hydroxystearic acid (NP0244075)

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Record Information

Version

2.0

Created at

2022-09-07 04:46:30 UTC

Updated at

2022-09-07 04:46:30 UTC

NP-MRD ID

NP0244075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-2-hydroxystearic acid

Description

(S)-2-hydroxyoctadecanoic acid, also known as (S)-2-hydroxystearate, belongs to the class of organic compounds known as long-chain fatty acids. (s)-2-hydroxystearic acid is found in Trypanosoma brucei. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (S)-2-hydroxyoctadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 56  0  0  0  0  0  0  0  0999 V2000
    7.4181    0.1883    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1178    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -1.7724   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -1.1401   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.7033   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    0.3939    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.8655    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    1.4098    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.5295   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.3521   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.9342    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.9063    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.0924    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.5955   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -0.3499   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -1.3747   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -0.8149    0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9153   -1.9093    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158    0.0099    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3170    1.0778   -0.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8149   -0.3826    0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601    0.4958    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    0.9907    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   -0.0301   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -1.8327    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -1.1197    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -2.7612    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -2.2166   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.8306   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -0.1766   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.3753   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -1.5661   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    1.3049   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    0.2377    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.0001    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.6344    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    1.9228    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    2.2937   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.0415   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.2761    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.1698   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    0.7243   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    2.5603   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    2.6579    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.4696    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.4328    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -0.8120    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -0.7046   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    1.2412   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    1.2997    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    0.2209   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.8655   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499   -2.0667   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544   -1.9976    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -0.2244    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3561   -2.7216    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5758    0.2738    0.6488 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
 17 19  1  0
 19 21  1  0
 19 20  2  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  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 21 57  1  0
M  END

      
  Mrv1652305052017402D          

 21 20  0  0  0  0            999 V2000
 9990.7573 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0429 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3282 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6135 9993.3857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.8988 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1822 9993.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8988 9994.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6135 9992.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4720 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1868 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9015 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6160 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3315 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0448 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7603 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4737 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1890 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9043 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6178 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3332 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0506 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244075

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
KIHBGTRZFAVZRV-KRWDZBQOSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.483

> <EXACT_MASS>
300.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41787529405648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.274654187

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148890034412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528712514443

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-hydroxystearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0    8649.4148655.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8648.0808654.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8646.7468655.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8645.4128654.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8644.0788655.089   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8642.7408654.320   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8644.0788656.629   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8645.4128652.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8650.7488654.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8652.0828655.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8653.4168654.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8654.7508655.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8656.0858654.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8657.4178655.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8658.7538654.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8660.0848655.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.4198654.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.7558655.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.0878654.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.4228655.089   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.7618654.320   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    1   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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
(S)-2-Hydroxystearic acid	ChEBI
(S)-2-Hydroxystearate	Generator
(S)-2-Hydroxyoctadecanoate	Generator
(-)-alpha-Hydroxystearate	HMDB
(-)-alpha-Hydroxystearic acid	HMDB
(-)-α-Hydroxystearate	HMDB
(-)-α-Hydroxystearic acid	HMDB
(2S)-2-Hydroxyoctadecanoate	HMDB
(2S)-2-Hydroxyoctadecanoic acid	HMDB
(S)-2-Hydroxyoctadecanoic acid	HMDB
(±)-alpha-Hydroxystearate	HMDB
(±)-alpha-Hydroxystearic acid	HMDB
(±)-α-Hydroxystearate	HMDB
(±)-α-Hydroxystearic acid	HMDB
2-Hydroxyoctadecanoate	HMDB
2-Hydroxyoctadecanoic acid	HMDB
2-Hydroxystearate	HMDB
2-Hydroxystearic acid	HMDB
DL-2-Hydroxystearate	HMDB
DL-2-Hydroxystearic acid	HMDB
FA(18:0(2-OH))	HMDB
FA(18:0(2S-OH))	HMDB
L-(-)-2-Hydroxystearate	HMDB
L-(-)-2-Hydroxystearic acid	HMDB
L-2-Hydroxyoctadecanoate	HMDB
L-2-Hydroxyoctadecanoic acid	HMDB
L-2-Hydroxystearate	HMDB
L-2-Hydroxystearic acid	HMDB
alpha-Hydroxyoctadecanoate	HMDB
alpha-Hydroxyoctadecanoic acid	HMDB
alpha-Hydroxystearate	HMDB
alpha-Hydroxystearic acid	HMDB
α-Hydroxyoctadecanoate	HMDB
α-Hydroxyoctadecanoic acid	HMDB
α-Hydroxystearate	HMDB
α-Hydroxystearic acid	HMDB

Chemical Formula

C₁₈H₃₆O₃

Average Mass

300.4830 Da

Monoisotopic Mass

300.26645 Da

IUPAC Name

(2S)-2-hydroxyoctadecanoic acid

Traditional Name

(S)-2-hydroxystearic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC[C@H](O)C(O)=O

InChI Identifier

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

InChI Key

KIHBGTRZFAVZRV-KRWDZBQOSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxystearic acid (CHEBI:18129 )

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	7.07	ALOGPS
logP	6.27	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	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	87.78 m³·mol⁻¹	ChemAxon
Polarizability	39.42 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03045

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439887

PDB ID

Not Available

ChEBI ID

18129

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (s)-2-hydroxystearic acid (NP0244075)

MOL for NP0244075 ((s)-2-hydroxystearic acid)

3D MOL for NP0244075 ((s)-2-hydroxystearic acid)

3D SDF for NP0244075 ((s)-2-hydroxystearic acid)

3D-SDF for NP0244075 ((s)-2-hydroxystearic acid)

PDB for NP0244075 ((s)-2-hydroxystearic acid)

3D PDB for NP0244075 ((s)-2-hydroxystearic acid)

SMILES for NP0244075 ((s)-2-hydroxystearic acid)

INCHI for NP0244075 ((s)-2-hydroxystearic acid)

Structure for NP0244075 ((s)-2-hydroxystearic acid)

3D Structure for NP0244075 ((s)-2-hydroxystearic acid)