NP-MRD: Showing NP-Card for Arganine B (NP0140675)

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Record Information

Version

2.0

Created at

2022-06-29 21:46:14 UTC

Updated at

2022-06-29 21:46:14 UTC

NP-MRD ID

NP0140675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arganine B

Description

Arganine B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Arganine B is found in Argania spinosa. Based on a literature review very few articles have been published on Arganine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223462D          

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M  END
> <DATABASE_ID>
NP0140675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H102O33/c1-23-44(92-51-43(81)45(29(70)18-85-51)93-55-48(82)62(84,21-66)22-88-55)39(77)42(80)52(89-23)94-46-34(72)28(69)17-86-54(46)96-56(83)63-11-10-57(2,3)12-25(63)24-8-9-32-58(4)13-27(68)49(59(5,20-65)47(58)26(67)14-61(32,7)60(24,6)15-33(63)71)95-53-41(79)38(76)36(74)31(91-53)19-87-50-40(78)37(75)35(73)30(16-64)90-50/h8,23,25-55,64-82,84H,9-22H2,1-7H3/t23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53-,54-,55-,58+,59-,60+,61+,62+,63+/m0/s1

> <INCHI_KEY>
LZPISZISNKRDJE-DGEGDXBWSA-N

> <FORMULA>
C63H102O33

> <MOLECULAR_WEIGHT>
1387.476

> <EXACT_MASS>
1386.630335744

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
141.1002979658383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-6.620747079666663

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.902932559946532

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.4854846538782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799746288511637

> <JCHEM_POLAR_SURFACE_AREA>
532.4300000000002

> <JCHEM_REFRACTIVITY>
315.1546

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -7.906 -13.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.906 -11.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.136  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.206 -13.805   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.035 -12.669   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.650 -10.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.397 -11.343   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.757 -12.066   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.654  -0.468   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.424   0.866   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.654   2.199   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.114   2.199   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.344   0.866   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.114  -0.468   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.804   0.866   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.034   2.199   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.344   3.533   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.424   3.533   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.964   0.866   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.510  -5.597   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -7.906  -8.470   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -9.446 -11.137   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -10.216  -9.804   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -11.756  -9.804   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -12.526  -8.470   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -11.756  -7.136   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -10.216  -7.136   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -9.446  -8.470   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -12.526  -5.803   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -14.066  -8.470   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0     -14.836  -7.136   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -16.368  -6.975   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -16.688  -5.469   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -15.354  -4.699   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -14.210  -5.729   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -18.221  -5.614   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0     -19.113  -4.359   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -17.606  -4.233   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -17.398  -8.120   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -12.526 -11.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   78                                                  
CONECT    4    3    5   77                                                  
CONECT    5    4    6   76                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   75                                                  
CONECT   11   10   12   74                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   39                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   72   73                                             
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29   33   71                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   70                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33   44   45                                             
CONECT   33   32   28   34                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   27   37   42                                             
CONECT   37   36   24   38   41                                             
CONECT   38   37   39                                                       
CONECT   39   38   18   40                                                  
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   34                                                            
CONECT   44   32                                                            
CONECT   45   32   46                                                       
CONECT   46   45                                                            
CONECT   47   31   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   69                                                  
CONECT   50   49   51   68                                                  
CONECT   51   50   52   67                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
CONECT   67   51                                                            
CONECT   68   50                                                            
CONECT   69   49                                                            
CONECT   70   30                                                            
CONECT   71   28                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   11                                                            
CONECT   75   10                                                            
CONECT   76    5                                                            
CONECT   77    4                                                            
CONECT   78    3   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81   96                                                  
CONECT   81   80   82   86                                                  
CONECT   82   81   83   85                                                  
CONECT   83   82   84                                                       
CONECT   84   83   79                                                       
CONECT   85   82                                                            
CONECT   86   81   87                                                       
CONECT   87   86   88   91                                                  
CONECT   88   87   89   95                                                  
CONECT   89   88   90   92   94                                             
CONECT   90   89   91                                                       
CONECT   91   90   87                                                       
CONECT   92   89   93                                                       
CONECT   93   92                                                            
CONECT   94   89                                                            
CONECT   95   88                                                            
CONECT   96   80                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₀₂O₃₃

Average Mass

1387.4760 Da

Monoisotopic Mass

1386.63034 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C63H102O33/c1-23-44(92-51-43(81)45(29(70)18-85-51)93-55-48(82)62(84,21-66)22-88-55)39(77)42(80)52(89-23)94-46-34(72)28(69)17-86-54(46)96-56(83)63-11-10-57(2,3)12-25(63)24-8-9-32-58(4)13-27(68)49(59(5,20-65)47(58)26(67)14-61(32,7)60(24,6)15-33(63)71)95-53-41(79)38(76)36(74)31(91-53)19-87-50-40(78)37(75)35(73)30(16-64)90-50/h8,23,25-55,64-82,84H,9-22H2,1-7H3/t23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53-,54-,55-,58+,59-,60+,61+,62+,63+/m0/s1

InChI Key

LZPISZISNKRDJE-DGEGDXBWSA-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
Argania spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-alpha-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

101630487

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arganine B (NP0140675)

MOL for NP0140675 (Arganine B)

3D MOL for NP0140675 (Arganine B)

3D SDF for NP0140675 (Arganine B)

3D-SDF for NP0140675 (Arganine B)

PDB for NP0140675 (Arganine B)

3D PDB for NP0140675 (Arganine B)

SMILES for NP0140675 (Arganine B)

INCHI for NP0140675 (Arganine B)

Structure for NP0140675 (Arganine B)

3D Structure for NP0140675 (Arganine B)