NP-MRD: Showing NP-Card for Stephanotic acid (NP0081287)

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Record Information

Version

2.0

Created at

2022-04-29 02:14:39 UTC

Updated at

2022-04-29 02:14:39 UTC

NP-MRD ID

NP0081287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stephanotic acid

Description

Stephanotic acid, also known as stephanotate, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Stephanotic acid is found in Stephanotis floribunda. Stephanotic acid was first documented in 2004 (PMID: 15592611). Based on a literature review a small amount of articles have been published on stephanotic acid (PMID: 20108939) (PMID: 16671760).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204142D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292204142D          

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    1.7577    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    2.3873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4709    2.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.7475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4658   -0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -1.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9900   -1.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.8773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6795   -1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -2.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -3.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6577   -4.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -5.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -5.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.1320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0523   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -2.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    3.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    3.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 19 37  1  6  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 11 44  1  1  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(C[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O)=CNC3=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N6O7/c1-7-17(6)27-31(43)37-26(16(4)5)30(42)36-23(33(45)46)13-19-14-34-22-12-18(8-9-20(19)22)25(15(2)3)28(32(44)38-27)39-29(41)21-10-11-24(40)35-21/h8-9,12,14-17,21,23,25-28,34H,7,10-11,13H2,1-6H3,(H,35,40)(H,36,42)(H,37,43)(H,38,44)(H,39,41)(H,45,46)/t17-,21-,23-,25+,26-,27-,28-/m0/s1

> <INCHI_KEY>
UZOLEYGIZGZREX-FZNFOLEXSA-N

> <FORMULA>
C33H46N6O7

> <MOLECULAR_WEIGHT>
638.766

> <EXACT_MASS>
638.342797845

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.38032404188857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,12S,15S,16R)-12-[(2S)-butan-2-yl]-8,11,14-trioxo-15-[(2S)-5-oxopyrrolidine-2-amido]-9,16-bis(propan-2-yl)-2,7,10,13-tetraazatricyclo[15.3.1.0^{4,20}]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7185429159999994

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.872404235022307

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.814394473858089

> <JCHEM_POLAR_SURFACE_AREA>
198.58999999999997

> <JCHEM_REFRACTIVITY>
167.75730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,12S,15S,16R)-12-[(2S)-butan-2-yl]-9,16-diisopropyl-8,11,14-trioxo-15-[(2S)-5-oxopyrrolidine-2-amido]-2,7,10,13-tetraazatricyclo[15.3.1.0^{4,20}]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.743  -0.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.375  -1.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.851  -0.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.210   0.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.092   1.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.385   1.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.754   2.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.281   2.782   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.562   1.268   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.519   4.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.059   4.456   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.479   3.861   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.588   2.792   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.842   3.686   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.236   1.395   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.336  -0.141   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.874  -1.611   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.233  -2.335   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.912  -2.813   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.581  -3.588   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.060  -3.829   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.018  -5.368   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.555  -3.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.268  -2.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.200  -3.767   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.295  -3.396   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.626  -5.247   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.959  -4.925   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.891  -6.150   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.419  -5.956   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.296  -7.571   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.094  -8.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.089 -10.054   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.669  -9.458   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.648 -10.257   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.797  -7.923   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.918  -3.980   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.431  -3.692   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.411  -5.434   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.417  -6.600   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.729   1.776   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.804   0.674   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.145   3.258   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.383   5.962   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.849   6.433   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.242   6.996   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   31                                                       
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   15   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
Stephanotate	Generator

Chemical Formula

C₃₃H₄₆N₆O₇

Average Mass

638.7660 Da

Monoisotopic Mass

638.34280 Da

IUPAC Name

(6S,9S,12S,15S,16R)-12-[(2S)-butan-2-yl]-8,11,14-trioxo-15-[(2S)-5-oxopyrrolidine-2-amido]-9,16-bis(propan-2-yl)-2,7,10,13-tetraazatricyclo[15.3.1.0^{4,20}]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid

Traditional Name

(6S,9S,12S,15S,16R)-12-[(2S)-butan-2-yl]-9,16-diisopropyl-8,11,14-trioxo-15-[(2S)-5-oxopyrrolidine-2-amido]-2,7,10,13-tetraazatricyclo[15.3.1.0^{4,20}]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(C[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O)=CNC3=C2

InChI Identifier

InChI=1S/C33H46N6O7/c1-7-17(6)27-31(43)37-26(16(4)5)30(42)36-23(33(45)46)13-19-14-34-22-12-18(8-9-20(19)22)25(15(2)3)28(32(44)38-27)39-29(41)21-10-11-24(40)35-21/h8-9,12,14-17,21,23,25-28,34H,7,10-11,13H2,1-6H3,(H,35,40)(H,36,42)(H,37,43)(H,38,44)(H,39,41)(H,45,46)/t17-,21-,23-,25+,26-,27-,28-/m0/s1

InChI Key

UZOLEYGIZGZREX-FZNFOLEXSA-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
Stephanotis floribunda	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Proline or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
2-pyrrolidone
Pyrrolidone
Benzenoid
Pyrrolidine
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.8	ALOGPS
logP	1.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.76 m³·mol⁻¹	ChemAxon
Polarizability	67.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047098

Chemspider ID

8779510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10604142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu W, Zhang F, Xu Z, Liu Q, Cui Y, Jia Y: Stereocontrolled and efficient total synthesis of (-)-stephanotic acid methyl ester and (-)-celogentin C. Org Lett. 2010 Mar 5;12(5):956-9. doi: 10.1021/ol902944f. [PubMed:20108939 ]
Bentley DJ, Slawin AM, Moody CJ: Total synthesis of stephanotic acid methyl ester. Org Lett. 2006 May 11;8(10):1975-8. doi: 10.1021/ol060153c. [PubMed:16671760 ]
Bentley DJ, Moody CJ: Asymmetric synthesis of the central tryptophan residue of stephanotic acid. Org Biomol Chem. 2004 Dec 21;2(24):3545-7. doi: 10.1039/b414996c. Epub 2004 Nov 3. [PubMed:15592611 ]

Showing NP-Card for Stephanotic acid (NP0081287)

MOL for NP0081287 (Stephanotic acid)

3D MOL for NP0081287 (Stephanotic acid)

3D SDF for NP0081287 (Stephanotic acid)

3D-SDF for NP0081287 (Stephanotic acid)

PDB for NP0081287 (Stephanotic acid)

3D PDB for NP0081287 (Stephanotic acid)

SMILES for NP0081287 (Stephanotic acid)

INCHI for NP0081287 (Stephanotic acid)

Structure for NP0081287 (Stephanotic acid)

3D Structure for NP0081287 (Stephanotic acid)