NP-MRD: Showing NP-Card for 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol (NP0323811)

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Record Information

Version

2.0

Created at

2022-09-12 03:28:47 UTC

Updated at

2022-09-12 03:28:47 UTC

NP-MRD ID

NP0323811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

Description

13-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol is found in Broussonetia papyrifera. 13-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   10.1441   -0.4104   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1772    0.5659   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.0573   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    1.0230   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    0.3078   -0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3038   -0.3653    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    1.3796   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.9175   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.1686    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.2648    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.1453   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -1.8028   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -1.0178   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2989    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    0.5347    0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3572    1.5295   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -0.2529    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8292    0.6383    0.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9176   -0.1630    0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2426    0.5530    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5944    0.8944    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4490   -0.2805   -1.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3292    0.9730   -1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.7949   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1437   -2.1999   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174   -1.2982   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769    1.2728    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2649    1.1446   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082   -0.7587   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -0.6213    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867    1.6123   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    1.6967    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.4158   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    0.1293    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    1.9706   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    2.1158    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    1.7514   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.2060   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.8305    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.6938    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    0.7553    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -0.6281    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.6190   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.9709   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -2.4949   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.5779    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3269   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.7329   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -1.1681    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.2546    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.1056    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.5645   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -1.0258    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    0.7377    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8991   -1.1466    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0116   -0.1728   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2445    1.3857   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    1.8340    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -1.0016   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    1.0357   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -0.4995   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -2.4086    0.1618 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
  5  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 17  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  6
  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  1
 16 52  1  0
 17 53  1  1
 18 54  1  0
 19 55  1  1
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  6
 23 60  1  0
 24 61  1  6
 25 62  1  0
M  END


  Mrv1533004201504502D          

 25 25  0  0  0  0            999 V2000
    6.6966   -7.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8253   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1609   -6.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9279   -8.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723   -8.5615    0.0000 O   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
  5  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
 15 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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCC(O)CCCCCCCCC(O)C1NC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2

> <INCHI_KEY>
RLBPSCXQOMYGEN-UHFFFAOYSA-N

> <FORMULA>
C18H37NO6

> <MOLECULAR_WEIGHT>
363.495

> <EXACT_MASS>
363.262087915

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48049094024147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.32435625699999987

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.19210600519579

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.157336949881735

> <JCHEM_PKA_STRONGEST_BASIC>
9.077124688863245

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
95.1254

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      12.500 -13.419   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.834 -12.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.168 -13.419   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.501 -12.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.835 -13.419   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.835 -14.959   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      19.169 -12.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.502 -13.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.836 -12.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.170 -13.419   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.503 -12.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.837 -13.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.171 -12.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.504 -13.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.838 -12.649   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.838 -11.109   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      31.172 -13.419   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      32.579 -12.793   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      33.609 -13.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.141 -13.776   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      35.767 -12.370   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      32.839 -15.271   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.465 -16.678   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.333 -14.951   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.188 -15.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₇NO₆

Average Mass

363.4950 Da

Monoisotopic Mass

363.26209 Da

IUPAC Name

13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

Traditional Name

13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

CAS Registry Number

Not Available

SMILES

OCCCC(O)CCCCCCCCC(O)C1NC(CO)C(O)C1O

InChI Identifier

InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2

InChI Key

RLBPSCXQOMYGEN-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, 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
Broussonetia papyrifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Not Available

Direct Parent

Pyrrolidines

Alternative Parents

Substituents

Pyrrolidine
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Polyol
Secondary amine
Azacycle
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.37	ALOGPS
logP	-0.32	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	133.41 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	95.13 m³·mol⁻¹	ChemAxon
Polarizability	42.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85282903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol (NP0323811)

MOL for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

3D MOL for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

3D SDF for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

3D-SDF for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

PDB for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

3D PDB for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

SMILES for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

INCHI for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

Structure for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)

3D Structure for NP0323811 (13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol)