NP-MRD: Showing NP-Card for n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid (NP0307578)

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Record Information

Version

2.0

Created at

2022-09-11 00:47:44 UTC

Updated at

2022-09-11 00:47:44 UTC

NP-MRD ID

NP0307578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid

Description

N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid is found in Serratula strangulata. Based on a literature review very few articles have been published on N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202472D          

 66 67  0  0  1  0            999 V2000
   -2.1730  -16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605  -15.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5230  -14.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355  -14.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020  -13.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -14.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520  -13.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4270  -10.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 65 66  1  0  0  0  0
M  END

     RDKit          3D

149150  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112202472D          

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M  END
> <DATABASE_ID>
NP0307578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CN=C(O)CCC2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C54H83NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(58)63-42-46(65-50(59)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-64-54-53(62)52(61)51(60)47(66-54)41-55-48(57)40-37-44-35-38-45(56)39-36-44/h5-8,11-14,17-20,35-36,38-39,46-47,51-54,56,60-62H,3-4,9-10,15-16,21-34,37,40-43H2,1-2H3,(H,55,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t46-,47-,51-,52+,53-,54+/m1/s1

> <INCHI_KEY>
MXHQMADMQRFPEW-HKDRECNFSA-N

> <FORMULA>
C54H83NO11

> <MOLECULAR_WEIGHT>
922.254

> <EXACT_MASS>
921.596612497

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
108.7684727571999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid

> <JCHEM_LOGP>
12.345914952666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.505140595729186

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5370613475251895

> <JCHEM_PKA_STRONGEST_BASIC>
3.3110799394682866

> <JCHEM_POLAR_SURFACE_AREA>
184.57

> <JCHEM_REFRACTIVITY>
268.14259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.056 -30.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.286 -29.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746 -29.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976 -27.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746 -26.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.976 -25.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564 -25.204   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -26.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874 -26.537   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644 -25.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564 -22.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -21.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874 -21.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644 -19.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184 -19.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954 -18.535   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.184 -17.202   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.494 -18.535   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.264 -17.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804 -17.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.574 -15.868   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.114 -15.868   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.884 -14.534   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.114 -13.201   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.884 -11.867   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.114 -10.533   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.884  -9.200   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.114  -7.866   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.574  -7.866   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.884  -6.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.114  -5.198   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.884  -3.865   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.114  -2.531   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.884  -1.197   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.424  -1.197   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.194   0.136   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.194  -2.531   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.424  -3.865   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.424 -11.867   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.194 -10.533   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.194 -13.201   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.734 -13.201   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.424 -14.534   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.194 -15.868   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.574 -18.535   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.804 -19.869   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.264 -19.869   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.574 -21.203   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.804 -22.536   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.574 -23.870   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.804 -25.204   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.264 -25.204   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.494 -23.870   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.954 -23.870   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.184 -25.204   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.954 -26.537   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.494 -26.537   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.264 -27.871   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.804 -27.871   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.574 -26.537   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.114 -26.537   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.884 -25.204   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.114 -23.870   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.884 -22.536   0.000  0.00  0.00           C+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                                                       
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   47                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   27   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   25   46                                                  
CONECT   46   45                                                            
CONECT   47   22   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

View in JSmol

Synonyms

Value	Source
N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidate	Generator

Chemical Formula

C₅₄H₈₃NO₁₁

Average Mass

922.2540 Da

Monoisotopic Mass

921.59661 Da

IUPAC Name

N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid

Traditional Name

N-{[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CN=C(O)CCC2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C54H83NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(58)63-42-46(65-50(59)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-64-54-53(62)52(61)51(60)47(66-54)41-55-48(57)40-37-44-35-38-45(56)39-36-44/h5-8,11-14,17-20,35-36,38-39,46-47,51-54,56,60-62H,3-4,9-10,15-16,21-34,37,40-43H2,1-2H3,(H,55,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t46-,47-,51-,52+,53-,54+/m1/s1

InChI Key

MXHQMADMQRFPEW-HKDRECNFSA-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
Serratula strangulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldiacylglycerols

Alternative Parents

Substituents

Glycosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Octadecanoid
Glycosyl compound
O-glycosyl compound
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
Monosaccharide
Oxane
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	12.35	ChemAxon
pKa (Strongest Acidic)	5.54	ChemAxon
pKa (Strongest Basic)	3.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.57 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	268.14 m³·mol⁻¹	ChemAxon
Polarizability	108.77 Å³	ChemAxon
Number of Rings	2	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163194141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid (NP0307578)

MOL for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

3D MOL for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

3D SDF for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

3D-SDF for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

PDB for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

3D PDB for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

SMILES for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

INCHI for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

Structure for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)

3D Structure for NP0307578 (n-{[(2r,3s,4s,5r,6s)-6-[(2s)-2,3-bis[(9z,12z,15z)-octadeca-9,12,15-trienoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl}-3-(4-hydroxyphenyl)propanimidic acid)