NP-MRD: Showing NP-Card for elatine (NP0276333)

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Record Information

Version

2.0

Created at

2022-09-09 00:23:45 UTC

Updated at

2022-09-09 00:23:46 UTC

NP-MRD ID

NP0276333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elatine

Description

Elatine belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. elatine is found in Delphinium elatum and Plagiomnium elatum. elatine was first documented in 2016 (PMID: 28028470). Based on a literature review a small amount of articles have been published on elatine (PMID: 35869098) (PMID: 35638429) (PMID: 29868294) (PMID: 28584724).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202232D          

 50 58  0  0  1  0            999 V2000
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M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
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  2 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 21 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 28 75  1  0
 28 76  1  0
 28 77  1  0
 42 90  1  1
 41 88  1  0
 41 89  1  0
 40 87  1  1
 44 92  1  1
 46 93  1  0
 46 94  1  0
 46 95  1  0
 43 91  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  6
 39 84  1  0
 39 85  1  0
 39 86  1  0
 33 79  1  0
 33 80  1  0
 47 96  1  6
 49 97  1  0
 49 98  1  0
 49 99  1  0
 50100  1  1
 30 78  1  6
M  END


  Mrv1652309092202232D          

 50 58  0  0  1  0            999 V2000
   -1.2335    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0259   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -4.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -3.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3215   -2.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.0585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6765   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2746    1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.0680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0546    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5523   -0.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.3647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5312   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2796   -0.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9194   -1.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.2565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6542    0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.1495    0.0000 C   0  0  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 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
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 29 42  1  0  0  0  0
 43 42  1  1  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 50 47  1  1  0  0  0
  5 50  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
KOWWOODYPWDWOJ-LVBPXUMQSA-N

> <FORMULA>
C38H50N2O10

> <MOLECULAR_WEIGHT>
694.822

> <EXACT_MASS>
694.346545818

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.71343125035625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_LOGP>
1.7430221476666632

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.060141409353122

> <JCHEM_PKA_STRONGEST_BASIC>
9.717047268812644

> <JCHEM_POLAR_SURFACE_AREA>
122.30000000000003

> <JCHEM_REFRACTIVITY>
177.95209999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.303   2.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.117   1.672   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.292  -0.011   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.361  -1.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.714  -2.813   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.915  -3.882   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.890  -5.098   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.434  -5.299   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.524  -4.182   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.884  -6.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.965  -8.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.576  -9.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.106  -9.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.025  -8.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.414  -6.970   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.333  -5.735   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.873  -4.265   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.633  -3.057   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.129  -3.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.365  -4.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.834  -3.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.873  -5.751   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.168  -6.736   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.240  -4.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.272  -4.789   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.237  -3.578   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.467  -5.278   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.197  -6.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.844  -1.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.263  -0.165   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.345   0.273   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.379   1.891   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.788   2.520   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.749   1.338   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.098  -0.127   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.702   0.074   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.859  -1.006   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.498  -0.867   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.713   0.167   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.301  -2.547   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.725  -3.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.358  -2.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.255  -1.722   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.450  -3.119   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.537  -4.439   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.079  -4.903   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.456  -0.479   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.221   0.388   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.855   0.724   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.594  -2.146   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   42   50                                             
CONECT   30   29    3   31                                                  
CONECT   31   30   32   35   47                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36   43                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   29   43                                                  
CONECT   43   42   35   44                                                  
CONECT   44   43   40   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   31   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47    5   29                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀N₂O₁₀

Average Mass

694.8220 Da

Monoisotopic Mass

694.34655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)C14

InChI Identifier

InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1

InChI Key

KOWWOODYPWDWOJ-LVBPXUMQSA-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
Delphinium elatum	LOTUS Database	35616633
Plagiomnium elatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Piperidine
Pyrrolidone
2-pyrrolidone
Benzenoid
Dicarboximide
Carboxylic acid imide
Pyrrolidine
Pyrrole
Meta-dioxolane
Tertiary aliphatic amine
Tertiary amine
Lactam
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Ether
Azacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyrrolidinone (CHEBI:4768 )
dicarboximide (CHEBI:4768 )
benzoate ester (CHEBI:4768 )
diterpene alkaloid (CHEBI:4768 )

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

C00001637

Chemspider ID

390333

KEGG Compound ID

C08681

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Elatine

METLIN ID

Not Available

PubChem Compound

441730

PDB ID

Not Available

ChEBI ID

4768

Good Scents ID

Not Available

References

General References

Mir WR, Bhat BA, Rather MA, Muzamil S, Almilaibary A, Alkhanani M, Mir MA: Molecular docking analysis and evaluation of the antimicrobial properties of the constituents of Geranium wallichianum D. Don ex Sweet from Kashmir Himalaya. Sci Rep. 2022 Jul 22;12(1):12547. doi: 10.1038/s41598-022-16102-9. [PubMed:35869098 ]
Taura L, Kamaityte-Bukelskiene L, Sinkeviciene Z, Gudzinskas Z: Study on the Rare Semiaquatic Plant Elatine hydropiper (Elatinaceae) in Lithuania: Population Density, Seed Bank and Conservation Challenges. Front Biosci (Landmark Ed). 2022 May 18;27(5):162. doi: 10.31083/j.fbl2705162. [PubMed:35638429 ]
Takacs A, Molnar V A, Lukacs BA, Nagy T, Lovas-Kiss A, Green AJ, Popiela A, Somlyay L: Resurrection and typification of Elatine campylosperma (Elatinaceae), a long-forgotten waterwort species. PeerJ. 2018 May 29;6:e4913. doi: 10.7717/peerj.4913. eCollection 2018. [PubMed:29868294 ]
Popiela A, Lysko A, Bialecka B, Bihun MM, Sramko G, Staron W, Wieczorek A, Molnar V A: Seed morphometric characteristics of European species of Elatine (Elatinaceae). PeerJ. 2017 May 31;5:e3399. doi: 10.7717/peerj.3399. eCollection 2017. [PubMed:28584724 ]
Sramko G, Molnar V A, Toth JP, Laczko L, Kalinka A, Horvath O, Skuza L, Lukacs BA, Popiela A: Molecular phylogenetics, seed morphometrics, chromosome number evolution and systematics of European Elatine L. (Elatinaceae) species. PeerJ. 2016 Dec 21;4:e2800. doi: 10.7717/peerj.2800. eCollection 2016. [PubMed:28028470 ]
LOTUS database [Link]

Showing NP-Card for elatine (NP0276333)

MOL for NP0276333 (elatine)

3D MOL for NP0276333 (elatine)

3D SDF for NP0276333 (elatine)

3D-SDF for NP0276333 (elatine)

PDB for NP0276333 (elatine)

3D PDB for NP0276333 (elatine)

SMILES for NP0276333 (elatine)

INCHI for NP0276333 (elatine)

Structure for NP0276333 (elatine)

3D Structure for NP0276333 (elatine)