NP-MRD: Showing NP-Card for symphytine oxide (NP0326022)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 07:13:33 UTC

Updated at

2022-09-12 07:13:33 UTC

NP-MRD ID

NP0326022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

symphytine oxide

Description

Symphytine oxide, also known as N-oxidosymphytine, belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Symphytine oxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. symphytine oxide is found in Symphytum officinale. Based on a literature review very few articles have been published on symphytine oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209132D          

 28 29  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7751   -2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 28 15  1  6  0  0  0
  8 28  1  0  0  0  0
 11 28  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    6.3482    3.2421   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    1.8218    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.3492   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.2702   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -0.0472   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.8772    0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.5610   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.9201   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4120   -2.6215   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -3.5687   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -3.5142    0.5604 N   0  0  2  0  0  4  0  0  0  0  0  0
    2.2059   -4.3748    1.1303 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0150   -3.5634    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -2.3005    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -1.4382    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.0773   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    0.2679   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.3924    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.1968    1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    0.7597   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3070    0.8618   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    2.1292    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    2.3381    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    2.7998   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -0.3336    0.2047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6013   -0.3662   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -0.4840    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.1219    0.8008 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0776    3.4979   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    3.9253    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361    3.3534    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    1.1199    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    2.3008   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.9541   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    3.2989   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -2.4949    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -3.2364   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.9131   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -3.1386   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -4.5834   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.4497    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -4.4511    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -2.1602    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6464    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    0.0537   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    1.6103   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    2.7484   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    2.2794    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.6477    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    3.4124    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.7828    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    3.9027   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    2.4179   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -1.2946   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -0.5200   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2350   -1.1993   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    0.5607   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -1.4489    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.8818    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 15 28  1  0
 28  8  1  0
 28 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  6
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  1
M  CHG  2  11   1  12  -1
M  END


  Mrv1652309122209132D          

 28 29  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7751   -2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 28 15  1  6  0  0  0
  8 28  1  0  0  0  0
 11 28  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_ID>
NP0326022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-,21?/m0/s1

> <INCHI_KEY>
MTHHNSCIBYQVSB-FMYLHMKPSA-N

> <FORMULA>
C20H31NO7

> <MOLECULAR_WEIGHT>
397.468

> <EXACT_MASS>
397.210052342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84258238824922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,7aR)-7-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-1-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate

> <JCHEM_LOGP>
0.797447057666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.800898903751236

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.342481872648968

> <JCHEM_PKA_STRONGEST_BASIC>
2.8170810009721348

> <JCHEM_POLAR_SURFACE_AREA>
116.12

> <JCHEM_REFRACTIVITY>
103.81720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
symphytine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.595  -5.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.643  -2.362   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.894  -3.186   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       3.834   1.834   0.000  0.00  0.00           O-1
HETATM   13  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.744  -4.331   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.190  -6.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.047  -4.609   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.407  -7.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.551  -8.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.942  -8.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.233  -6.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.264  -5.291   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.709  -7.900   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   25                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   15    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
N-Oxidosymphytine	ChEBI
Symphytine N-oxide	ChEBI

Chemical Formula

C₂₀H₃₁NO₇

Average Mass

397.4680 Da

Monoisotopic Mass

397.21005 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12

InChI Identifier

InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-,21?/m0/s1

InChI Key

MTHHNSCIBYQVSB-FMYLHMKPSA-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
Symphytum officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Pyrrolizine
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
N-alkylpyrrolidine
Fatty acyl
Trialkyl amine oxide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrolidine
Pyrroline
Tertiary alcohol
Carboxylic acid ester
1,2-diol
Secondary alcohol
N-oxide
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Trisubstituted n-oxide
Alcohol
Organic oxygen compound
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

N-oxide (CHEBI:63917 )
pyrrolizines (CHEBI:63917 )
but-2-enoate ester (CHEBI:63917 )

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

27471343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56928005

PDB ID

Not Available

ChEBI ID

63917

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for symphytine oxide (NP0326022)

MOL for NP0326022 (symphytine oxide)

3D MOL for NP0326022 (symphytine oxide)

3D SDF for NP0326022 (symphytine oxide)

3D-SDF for NP0326022 (symphytine oxide)

PDB for NP0326022 (symphytine oxide)

3D PDB for NP0326022 (symphytine oxide)

SMILES for NP0326022 (symphytine oxide)

INCHI for NP0326022 (symphytine oxide)

Structure for NP0326022 (symphytine oxide)

3D Structure for NP0326022 (symphytine oxide)