NP-MRD: Showing NP-Card for Rhizochalinin B (NP0082084)

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Record Information

Version

2.0

Created at

2022-04-29 03:08:37 UTC

Updated at

2022-04-29 03:08:37 UTC

NP-MRD ID

NP0082084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizochalinin B

Description

(2R,3R,16R,26R,27R)-2,27-diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Rhizochalinin B is found in Oceanapia sp. Based on a literature review very few articles have been published on (2R,3R,16R,26R,27R)-2,27-diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205082D          

 41 40  0  0  1  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.2348    8.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.9493    8.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    8.4631    0.0000 N   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  2  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 14 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 40  1  6  0  0  0
  2 41  1  6  0  0  0
M  END

     RDKit          3D

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 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  6
 38103  1  0
 39104  1  6
 40105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
M  END


  Mrv1652304292205082D          

 41 40  0  0  1  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.2348    8.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.9493    8.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    8.4631    0.0000 N   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  2  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 14 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 40  1  6  0  0  0
  2 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0082084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCO[C@H](CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](C)N)CC(=O)CCCCCCC[C@@H](O)[C@@H](C)N

> <INCHI_IDENTIFIER>
InChI=1S/C34H68N2O5/c1-5-6-26-40-32(27-31(38)22-18-14-13-16-20-24-33(39)28(2)35)23-19-15-11-9-7-8-10-12-17-21-25-34(29(3)36)41-30(4)37/h28-29,32-34,39H,5-27,35-36H2,1-4H3/t28-,29-,32-,33-,34-/m1/s1

> <INCHI_KEY>
WDJFHRXALZITDS-YFKLFGFKSA-N

> <FORMULA>
C34H68N2O5

> <MOLECULAR_WEIGHT>
584.927

> <EXACT_MASS>
584.512823298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4235017881092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,16R,26R,27R)-2,27-diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetate

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
7.616855337666667

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.85787196526973

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.620655185258805

> <JCHEM_PKA_STRONGEST_BASIC>
9.9998713886945

> <JCHEM_POLAR_SURFACE_AREA>
124.87000000000002

> <JCHEM_REFRACTIVITY>
170.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,16R,26R,27R)-2,27-diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetate

> <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      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      42.033  19.648   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      62.038  15.798   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      63.372  15.028   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      60.705  15.028   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      63.372  18.108   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      66.039  18.108   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      64.706  15.798   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      44.700  19.648   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      43.367  20.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.367  21.958   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.033  22.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.033  24.268   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      31.364  19.648   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      30.030  15.798   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   40                                                  
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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35                                                  
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   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   14   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    3                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,16R,26R,27R)-2,27-Diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₆₈N₂O₅

Average Mass

584.9270 Da

Monoisotopic Mass

584.51282 Da

IUPAC Name

(2R,3R,16R,26R,27R)-2,27-diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetate

Traditional Name

(2R,3R,16R,26R,27R)-2,27-diamino-16-butoxy-26-hydroxy-18-oxooctacosan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCO[C@H](CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](C)N)CC(=O)CCCCCCC[C@@H](O)[C@@H](C)N

InChI Identifier

InChI=1S/C34H68N2O5/c1-5-6-26-40-32(27-31(38)22-18-14-13-16-20-24-33(39)28(2)35)23-19-15-11-9-7-8-10-12-17-21-25-34(29(3)36)41-30(4)37/h28-29,32-34,39H,5-27,35-36H2,1-4H3/t28-,29-,32-,33-,34-/m1/s1

InChI Key

WDJFHRXALZITDS-YFKLFGFKSA-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
Oceanapia sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	7.07	ALOGPS
logP	7.62	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	14.62	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.87 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	170.09 m³·mol⁻¹	ChemAxon
Polarizability	75.42 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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163106389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rhizochalinin B (NP0082084)

MOL for NP0082084 (Rhizochalinin B)

3D MOL for NP0082084 (Rhizochalinin B)

3D SDF for NP0082084 (Rhizochalinin B)

3D-SDF for NP0082084 (Rhizochalinin B)

PDB for NP0082084 (Rhizochalinin B)

3D PDB for NP0082084 (Rhizochalinin B)

SMILES for NP0082084 (Rhizochalinin B)

INCHI for NP0082084 (Rhizochalinin B)

Structure for NP0082084 (Rhizochalinin B)

3D Structure for NP0082084 (Rhizochalinin B)