NP-MRD: Showing NP-Card for Lonijaposide W (NP0043922)

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Record Information

Version

1.0

Created at

2021-06-22 17:29:21 UTC

Updated at

2021-06-22 17:29:21 UTC

NP-MRD ID

NP0043922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lonijaposide W

Description

Lonijaposide W is found in Lonicera japonica. It was first documented in 2013 (PMID: 24279769).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119292D          

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M  CHG  2  26   1  29  -1
M  END

NP0043922
     RDKit          3D

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M  CHG  2  33   1  44  -1
M  END


  Mrv1652306222119292D          

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   -5.7158   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
  2 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 26 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 39 43  2  0  0  0  0
 24 43  1  0  0  0  0
 21 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  2  0  0  0  0
M  CHG  2  26   1  29  -1
M  END
> <DATABASE_ID>
NP0043922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2OC=C([C@@H](\C=C\C3=C[N+](=CC(=C3)C(O)=O)[C@@H](CC3=CC=CC=C3)C([O-])=O)[C@H]2C=C)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H33NO13/c1-2-19-20(21(28(39)40)15-43-30(19)45-31-26(36)25(35)24(34)23(14-33)44-31)9-8-17-10-18(27(37)38)13-32(12-17)22(29(41)42)11-16-6-4-3-5-7-16/h2-10,12-13,15,19-20,22-26,30-31,33-36H,1,11,14H2,(H2-,37,38,39,40,41,42)/b9-8+/t19-,20+,22+,23-,24-,25+,26-,30+,31+/m1/s1

> <INCHI_KEY>
TYCHKAUZEONICT-HMIYSTCYSA-N

> <FORMULA>
C31H33NO13

> <MOLECULAR_WEIGHT>
627.599

> <EXACT_MASS>
627.195190127

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.015265460696355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(1S)-1-carboxy-2-phenylethyl]-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-3.0915535511384116

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.744112655155924

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6063278542289208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615639986

> <JCHEM_POLAR_SURFACE_AREA>
227.21999999999997

> <JCHEM_REFRACTIVITY>
166.11339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carboxy-1-[(1S)-1-carboxy-2-phenylethyl]-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043922
     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.7391    2.0013    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    0.7283    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.1243    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0411    1.1180    0.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1335    0.4599   -0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    0.9792   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0167   -0.0701    0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -0.1429    0.2796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8912   -1.4087    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860   -2.5038    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545   -0.2924   -1.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8733    0.3017   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    0.3516   -2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4868   -0.5438   -2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.5597   -1.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1385    2.3648   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.7470   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.8553   -1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.2946   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -1.2480   -2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -2.3754   -2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -0.9247   -3.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.6113    0.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2130   -0.6267    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.0661    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -0.2359    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    0.4376    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.3248    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.0328    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.8839    3.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    1.8336    4.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.5001    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.1650    0.3621 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2247   -2.0227   -0.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7985   -1.1938   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -0.1801   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    1.1012   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    1.9839   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353    1.6388   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.3421   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -0.5551   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -2.9231    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149   -2.8425    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -4.0021   -0.7820 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1777   -1.0196    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    2.3313    3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.7746    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.0145    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -0.6803    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.8820    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    1.7739    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267    0.6959    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9508   -1.5252    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036   -1.3035    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069   -3.0382    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7009   -1.3604   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2729    0.8059   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814    0.6243   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -1.4558   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    2.1563   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    2.7956    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    1.1156   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.0532   -4.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -1.7293    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.2916   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.5916    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.0691    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    1.4086    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570   -0.5845    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.6734   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.6249   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -1.8408   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    1.4274   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    3.0146   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806    2.3524   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906    0.0470   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174   -1.5715   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.5692   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  1  0
 42 43  2  0
 42 44  1  0
 33 45  2  0
 23  3  1  0
 45 26  1  0
 15  6  1  0
 41 36  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  1
  6 51  1  1
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  0
 13 58  1  6
 14 59  1  0
 15 60  1  6
 16 61  1  0
 18 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 25 66  1  0
 27 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  6
 35 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 45 78  1  0
M  CHG  2  33   1  44  -1
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -10.669  -3.080   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   26   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   24                                                       
CONECT   44   21   14   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    NP0043922
HETATM    1  C1  UNL     1      -1.739   2.001   2.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.743   0.728   2.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.167   0.124   0.823  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.041   1.118   0.092  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.133   0.460  -0.509  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.348   0.979  -0.005  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.017  -0.070   0.575  1.00  0.00           O  
HETATM    8  C6  UNL     1      -7.355  -0.143   0.280  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.891  -1.409   0.962  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.186  -2.504   0.440  1.00  0.00           O  
HETATM   11  C8  UNL     1      -7.655  -0.292  -1.187  1.00  0.00           C  
HETATM   12  O4  UNL     1      -8.873   0.302  -1.532  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.568   0.352  -2.014  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.487  -0.544  -2.036  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.077   1.560  -1.207  1.00  0.00           C  
HETATM   16  O6  UNL     1      -7.139   2.365  -0.828  1.00  0.00           O  
HETATM   17  O7  UNL     1      -2.294   1.747  -0.920  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.810   0.855  -1.912  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.321  -0.295  -1.493  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.821  -1.248  -2.452  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.335  -2.375  -2.172  1.00  0.00           O  
HETATM   22  O9  UNL     1      -0.866  -0.925  -3.803  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.220  -0.611   0.008  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.213  -0.627   0.249  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.994  -0.066   1.098  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.467  -0.236   1.153  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.185   0.438   2.134  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.547   0.325   2.241  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.305   1.033   3.273  1.00  0.00           C  
HETATM   30  O10 UNL     1       6.534   0.884   3.310  1.00  0.00           O  
HETATM   31  O11 UNL     1       4.596   1.834   4.152  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.182  -0.500   1.318  1.00  0.00           C  
HETATM   33  N1  UNL     1       4.539  -1.165   0.362  1.00  0.00           N1+
HETATM   34  C22 UNL     1       5.225  -2.023  -0.593  1.00  0.00           C  
HETATM   35  C23 UNL     1       5.798  -1.194  -1.728  1.00  0.00           C  
HETATM   36  C24 UNL     1       6.773  -0.180  -1.277  1.00  0.00           C  
HETATM   37  C25 UNL     1       6.428   1.101  -0.929  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.394   1.984  -0.519  1.00  0.00           C  
HETATM   39  C27 UNL     1       8.735   1.639  -0.436  1.00  0.00           C  
HETATM   40  C28 UNL     1       9.052   0.342  -0.793  1.00  0.00           C  
HETATM   41  C29 UNL     1       8.095  -0.555  -1.206  1.00  0.00           C  
HETATM   42  C30 UNL     1       6.210  -2.923   0.006  1.00  0.00           C  
HETATM   43  O12 UNL     1       6.715  -2.842   1.145  1.00  0.00           O  
HETATM   44  O13 UNL     1       6.640  -4.002  -0.782  1.00  0.00           O1-
HETATM   45  C31 UNL     1       3.178  -1.020   0.296  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.395   2.331   3.409  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.049   2.775   1.726  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.408   0.014   2.870  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.969  -0.680   1.189  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.447   1.882   0.813  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.121   1.774   0.736  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.927   0.696   0.754  1.00  0.00           H  
HETATM   53  H8  UNL     1      -8.951  -1.525   0.738  1.00  0.00           H  
HETATM   54  H9  UNL     1      -7.704  -1.304   2.050  1.00  0.00           H  
HETATM   55  H10 UNL     1      -6.807  -3.038   1.170  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.701  -1.360  -1.461  1.00  0.00           H  
HETATM   57  H12 UNL     1      -9.273   0.806  -0.781  1.00  0.00           H  
HETATM   58  H13 UNL     1      -6.881   0.624  -3.021  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.763  -1.456  -2.290  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.399   2.156  -1.820  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.986   2.796   0.060  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.842   1.116  -2.964  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.467  -0.053  -4.166  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.531  -1.729   0.062  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.777  -1.292  -0.479  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.569   0.592   1.830  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.652   1.069   2.832  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.843   1.409   4.676  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.257  -0.584   1.408  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.454  -2.673  -1.075  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.923  -0.625  -2.150  1.00  0.00           H  
HETATM   72  H27 UNL     1       6.180  -1.841  -2.523  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.402   1.427  -0.973  1.00  0.00           H  
HETATM   74  H29 UNL     1       7.165   3.015  -0.233  1.00  0.00           H  
HETATM   75  H30 UNL     1       9.481   2.352  -0.110  1.00  0.00           H  
HETATM   76  H31 UNL     1      10.091   0.047  -0.737  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.417  -1.571  -1.475  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.687  -1.569  -0.487  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4   23   49
CONECT    4    5   17   50
CONECT    5    6
CONECT    6    7   15   51
CONECT    7    8
CONECT    8    9   11   52
CONECT    9   10   53   54
CONECT   10   55
CONECT   11   12   13   56
CONECT   12   57
CONECT   13   14   15   58
CONECT   14   59
CONECT   15   16   60
CONECT   16   61
CONECT   17   18
CONECT   18   19   19   62
CONECT   19   20   23
CONECT   20   21   21   22
CONECT   22   63
CONECT   23   24   64
CONECT   24   25   25   65
CONECT   25   26   66
CONECT   26   27   27   45
CONECT   27   28   67
CONECT   28   29   32   32
CONECT   29   30   30   31
CONECT   31   68
CONECT   32   33   69
CONECT   33   34   45   45
CONECT   34   35   42   70
CONECT   35   36   71   72
CONECT   36   37   37   41
CONECT   37   38   73
CONECT   38   39   39   74
CONECT   39   40   75
CONECT   40   41   41   76
CONECT   41   77
CONECT   42   43   43   44
CONECT   45   78
END

NP0043922
     RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -1.7391    2.0013    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    0.7283    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.1243    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0411    1.1180    0.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1335    0.4599   -0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    0.9792   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0167   -0.0701    0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -0.1429    0.2796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8912   -1.4087    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860   -2.5038    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545   -0.2924   -1.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8733    0.3017   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    0.3516   -2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4868   -0.5438   -2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.5597   -1.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1385    2.3648   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.7470   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.8553   -1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.2946   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -1.2480   -2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -2.3754   -2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -0.9247   -3.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.6113    0.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2130   -0.6267    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.0661    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -0.2359    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    0.4376    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.3248    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.0328    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.8839    3.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    1.8336    4.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.5001    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.1650    0.3621 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2247   -2.0227   -0.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7985   -1.1938   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -0.1801   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    1.1012   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    1.9839   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353    1.6388   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.3421   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -0.5551   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -2.9231    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149   -2.8425    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -4.0021   -0.7820 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1777   -1.0196    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    2.3313    3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.7746    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.0145    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -0.6803    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.8820    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    1.7739    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267    0.6959    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9508   -1.5252    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036   -1.3035    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069   -3.0382    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7009   -1.3604   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2729    0.8059   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814    0.6243   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -1.4558   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    2.1563   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    2.7956    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    1.1156   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.0532   -4.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -1.7293    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.2916   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.5916    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.0691    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    1.4086    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570   -0.5845    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.6734   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.6249   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -1.8408   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    1.4274   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    3.0146   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806    2.3524   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906    0.0470   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174   -1.5715   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.5692   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  1  0
 42 43  2  0
 42 44  1  0
 33 45  2  0
 23  3  1  0
 45 26  1  0
 15  6  1  0
 41 36  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  1
  6 51  1  1
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  0
 13 58  1  6
 14 59  1  0
 15 60  1  6
 16 61  1  0
 18 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 25 66  1  0
 27 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  6
 35 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 45 78  1  0
M  CHG  2  33   1  44  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₃NO₁₃

Average Mass

627.5990 Da

Monoisotopic Mass

627.19519 Da

IUPAC Name

3-carboxy-1-[(1S)-1-carboxy-2-phenylethyl]-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2OC=C([C@@H](\C=C\C3=C[N+](=CC(=C3)C(O)=O)[C@@H](CC3=CC=CC=C3)C([O-])=O)[C@H]2C=C)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H33NO13/c1-2-19-20(21(28(39)40)15-43-30(19)45-31-26(36)25(35)24(34)23(14-33)44-31)9-8-17-10-18(27(37)38)13-32(12-17)22(29(41)42)11-16-6-4-3-5-7-16/h2-10,12-13,15,19-20,22-26,30-31,33-36H,1,11,14H2,(H2-,37,38,39,40,41,42)/b9-8+/t19-,20+,22+,23-,24-,25+,26-,30+,31+/m1/s1

InChI Key

TYCHKAUZEONICT-HMIYSTCYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lonicera japonica	Linigton's dataset	24279769

Chemical Taxonomy

Classification

Not classified

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	-0.01	ALOGPS
logP	-3.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	166.11 m³·mol⁻¹	ChemAxon
Polarizability	63.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yu Y, Zhu C, Wang S, Song W, Yang Y, Shi J: Homosecoiridoid alkaloids with amino acid units from the flower buds of Lonicera japonica. J Nat Prod. 2013 Dec 27;76(12):2226-33. doi: 10.1021/np4005773. Epub 2013 Nov 26. [PubMed:24279769 ]

Showing NP-Card for Lonijaposide W (NP0043922)

MOL for NP0043922 (Lonijaposide W)

3D MOL for NP0043922 (Lonijaposide W)

3D SDF for NP0043922 (Lonijaposide W)

3D-SDF for NP0043922 (Lonijaposide W)

PDB for NP0043922 (Lonijaposide W)

3D PDB for NP0043922 (Lonijaposide W)

SMILES for NP0043922 (Lonijaposide W)

INCHI for NP0043922 (Lonijaposide W)

Structure for NP0043922 (Lonijaposide W)

3D Structure for NP0043922 (Lonijaposide W)