NP-MRD: Showing NP-Card for lonijaposide N (NP0036280)

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Record Information

Version

2.0

Created at

2021-06-20 19:29:42 UTC

Updated at

2021-06-30 00:07:51 UTC

NP-MRD ID

NP0036280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lonijaposide N

Provided By

JEOL Database JEOL Logo

Description

Lonijaposide N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. lonijaposide N is found in Lonicera japonica. lonijaposide N was first documented in 2011 (Yu, Y., et al.). Based on a literature review very few articles have been published on Lonijaposide N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121293D          

 71 73  0  0  0  0            999 V2000
    3.2603    0.2800   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.1374   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    1.1423   -0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288    0.4880   -1.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1233   -0.2975   -2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5988   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0904   -2.3567   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.6781   -1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131   -4.3645   -0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725   -3.6182    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -4.4668   -2.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7299   -5.7697   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.6996   -3.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3357    1.0572    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7386   -1.9079    4.3608 N   0  3  0  0  0  4  0  0  0  0  0  0
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   -2.6454   -2.9930    1.2577 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.3291   -1.1258    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1492   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5917   -0.7673    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7387    0.7348    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8182   -2.0566    6.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 39  1  0  0  0  0
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 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  CHG  2  31   1  37  -1
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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    1.9459    0.1374   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
M  CHG  2  31   1  37  -1
M  END


  Mrv1652306202121293D          

 71 73  0  0  0  0            999 V2000
    3.2603    0.2800   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.1374   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    1.1423   -0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288    0.4880   -1.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1233   -0.2975   -2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5988   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0904   -2.3567   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.6781   -1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131   -4.3645   -0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725   -3.6182    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -4.4668   -2.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7299   -5.7697   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.6996   -3.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2439   -4.3847   -5.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -2.2664   -3.8419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7096   -1.5563   -4.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.4732   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    2.6186   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    2.9436   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    4.2340    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    4.6090    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.9152    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    6.1634    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    2.0335    0.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0780    1.2184    1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.0572    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.2233    3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    0.7602    4.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0499    5.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.3873    5.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.9079    4.3608 N   0  3  0  0  0  4  0  0  0  0  0  0
   -1.3508   -3.3421    4.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5459   -4.3004    4.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0794   -4.5673    2.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3864   -3.2478    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -2.5086    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.9930    1.2577 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.3291   -1.1258    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1492   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.4870   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.7673    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.8076   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.1279   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4969   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -3.5891   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -4.4353   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -5.3710    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -3.3624    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -4.6035   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -6.1006   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -3.7083   -3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.7632   -5.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -2.2684   -4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.6167   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    3.2426   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    6.8339    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    6.6254    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    6.0067    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.6506    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.7348    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.5276    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.8007    4.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    0.3493    6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -2.0566    6.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -3.5476    3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.4646    5.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -5.2653    4.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -3.9553    4.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -5.1371    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -5.1713    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.6018    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 38  2  0  0  0  0
 24  3  1  0  0  0  0
 38 31  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 24 19  1  0  0  0  0
 31 30  2  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 24 25  1  0  0  0  0
 19 20  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  2  1  2  3  0  0  0
  8  7  1  0  0  0  0
 20 21  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  7  6  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
 33 34  1  0  0  0  0
 13 14  1  0  0  0  0
 34 35  1  0  0  0  0
 15 16  1  0  0  0  0
 35 37  1  0  0  0  0
 35 36  2  0  0  0  0
 28 27  1  0  0  0  0
 20 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 38 71  1  0  0  0  0
 30 64  1  0  0  0  0
 29 63  1  0  0  0  0
 28 62  1  0  0  0  0
 26 61  1  0  0  0  0
  6 44  1  1  0  0  0
 11 49  1  6  0  0  0
 12 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  8 45  1  1  0  0  0
 10 48  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  6  0  0  0
  4 43  1  1  0  0  0
 18 55  1  0  0  0  0
 24 59  1  1  0  0  0
 25 60  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  CHG  2  31   1  37  -1
M  END
> <DATABASE_ID>
NP0036280

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/b9-8+/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1

> <INCHI_KEY>
PJIVLFIKRZQZOE-URGZVSNXSA-N

> <FORMULA>
C26H33NO11

> <MOLECULAR_WEIGHT>
535.546

> <EXACT_MASS>
535.205360887

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.25899489371763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-carboxypropyl)-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-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>
-1.35

> <JCHEM_LOGP>
-4.069325738471745

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207015967257206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5279349237764728

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615639986

> <JCHEM_POLAR_SURFACE_AREA>
178.92

> <JCHEM_REFRACTIVITY>
143.96779999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-carboxypropyl)-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-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

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    3.2603    0.2800   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.1374   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    1.1423   -0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288    0.4880   -1.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1233   -0.2975   -2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5988   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0904   -2.3567   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.6781   -1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131   -4.3645   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -3.6182    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -4.4668   -2.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7299   -5.7697   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.6996   -3.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2439   -4.3847   -5.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -2.2664   -3.8419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7096   -1.5563   -4.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.4732   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    2.6186   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    2.9436   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    4.2340    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    4.6090    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.9152    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    6.1634    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    2.0335    0.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0780    1.2184    1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.0572    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.2233    3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    0.7602    4.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0499    5.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.3873    5.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.9079    4.3608 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3508   -3.3421    4.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -4.3004    4.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -4.5673    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -3.2478    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -2.5086    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.9930    1.2577 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3291   -1.1258    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1492   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.4870   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.7673    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.8076   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.1279   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4969   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -3.5891   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -4.4353   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -5.3710    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -3.3624    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -4.6035   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -6.1006   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -3.7083   -3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.7632   -5.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -2.2684   -4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.6167   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    3.2426   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    6.8339    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    6.6254    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    6.0067    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.6506    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.7348    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.5276    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.8007    4.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    0.3493    6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -2.0566    6.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -3.5476    3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.4646    5.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -5.2653    4.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -3.9553    4.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -5.1371    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -5.1713    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.6018    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 38  2  0
 24  3  1  0
 38 31  1  0
 30 29  1  0
 29 28  2  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
  4  5  1  0
 24 19  1  0
 31 30  2  0
  6 15  1  0
 15 13  1  0
 24 25  1  0
 19 20  1  0
 13 11  1  0
 11  8  1  0
  2  1  2  3
  8  7  1  0
 20 21  2  0
 25 26  2  0
 26 27  1  0
  7  6  1  0
 31 32  1  0
 32 33  1  0
 11 12  1  0
 33 34  1  0
 13 14  1  0
 34 35  1  0
 15 16  1  0
 35 37  1  0
 35 36  2  0
 28 27  1  0
 20 22  1  0
  9 10  1  0
 22 23  1  0
  3  2  1  0
  8  9  1  0
  6  5  1  0
 38 71  1  0
 30 64  1  0
 29 63  1  0
 28 62  1  0
 26 61  1  0
  6 44  1  1
 11 49  1  6
 12 50  1  0
 13 51  1  1
 14 52  1  0
 15 53  1  6
 16 54  1  0
  9 46  1  0
  9 47  1  0
  8 45  1  1
 10 48  1  0
  2 41  1  0
  3 42  1  6
  4 43  1  1
 18 55  1  0
 24 59  1  1
 25 60  1  0
  1 39  1  0
  1 40  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
M  CHG  2  31   1  37  -1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.260   0.280  -0.486  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.946   0.137  -0.271  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.893   1.142  -0.711  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.329   0.488  -1.405  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.123  -0.298  -2.516  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.467  -1.599  -2.498  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.090  -2.357  -1.430  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.471  -3.678  -1.343  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.113  -4.364  -0.099  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.173  -3.618   1.090  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.144  -4.467  -2.619  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.730  -5.770  -2.599  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.659  -3.700  -3.841  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.244  -4.385  -5.035  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.132  -2.266  -3.842  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.710  -1.556  -4.949  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.241   1.473  -1.928  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.393   2.619  -1.192  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.702   2.944  -0.088  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.914   4.234   0.619  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.219   4.609   1.552  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.968   4.915   0.105  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.227   6.163   0.748  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.374   2.034   0.455  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.078   1.218   1.669  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.336   1.057   2.114  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.685   0.223   3.267  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.469   0.760   4.285  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.875  -0.050   5.337  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.501  -1.387   5.349  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.739  -1.908   4.361  0.00  0.00           N+1
HETATM   32  C   UNK     0      -1.351  -3.342   4.400  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.546  -4.300   4.341  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.079  -4.567   2.935  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.386  -3.248   2.251  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.209  -2.509   2.850  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.645  -2.993   1.258  0.00  0.00           O-1
HETATM   38  C   UNK     0      -1.329  -1.126   3.332  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.668   1.149  -0.993  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.959  -0.487  -0.167  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.592  -0.767   0.224  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.365   1.808  -1.452  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.886  -0.128  -0.686  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.555  -1.497  -2.386  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.556  -3.589  -1.210  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.203  -4.435  -0.171  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.296  -5.371   0.030  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.133  -3.362   1.011  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.941  -4.604  -2.713  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.649  -6.101  -3.517  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.756  -3.708  -3.863  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.448  -3.763  -5.764  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.953  -2.268  -4.010  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.480  -0.617  -4.798  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.152   3.243  -1.651  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.368   6.834   0.645  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.088   6.625   0.257  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.473   6.007   1.803  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.221   2.651   0.787  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.739   0.735   2.204  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.186   1.528   1.625  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.785   1.801   4.251  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.507   0.349   6.125  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.818  -2.057   6.141  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.623  -3.548   3.612  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.829  -3.465   5.358  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.225  -5.265   4.753  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.362  -3.955   4.985  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.343  -5.137   2.357  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.992  -5.171   2.983  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.753  -1.602   2.545  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   41                                                  
CONECT    3   24    4    2   42                                             
CONECT    4    3   17    5   43                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   44                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10    9   48                                                       
CONECT   11   13    8   12   49                                             
CONECT   12   11   50                                                       
CONECT   13   15   11   14   51                                             
CONECT   14   13   52                                                       
CONECT   15    6   13   16   53                                             
CONECT   16   15   54                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   55                                                  
CONECT   19   18   24   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   56   57   58                                             
CONECT   24    3   19   25   59                                             
CONECT   25   24   26   60                                                  
CONECT   26   25   27   61                                                  
CONECT   27   38   26   28                                                  
CONECT   28   29   27   62                                                  
CONECT   29   30   28   63                                                  
CONECT   30   29   31   64                                                  
CONECT   31   38   30   32                                                  
CONECT   32   31   33   65   66                                             
CONECT   33   32   34   67   68                                             
CONECT   34   33   35   69   70                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   31   71                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   38                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
    3.2603    0.2800   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.1374   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    1.1423   -0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288    0.4880   -1.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1233   -0.2975   -2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5988   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0904   -2.3567   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.6781   -1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131   -4.3645   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -3.6182    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -4.4668   -2.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7299   -5.7697   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.6996   -3.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2439   -4.3847   -5.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -2.2664   -3.8419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7096   -1.5563   -4.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3934    2.6186   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    2.9436   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    4.2340    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    4.6090    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.9152    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    6.1634    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    2.0335    0.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0780    1.2184    1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.0572    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.2233    3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    0.7602    4.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0499    5.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.3873    5.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.9079    4.3608 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3508   -3.3421    4.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -4.3004    4.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -4.5673    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -3.2478    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -2.5086    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.9930    1.2577 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3291   -1.1258    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1492   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.4870   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.7673    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.8076   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.1279   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4969   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -3.5891   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -4.4353   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -5.3710    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -3.3624    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -4.6035   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -6.1006   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -3.7083   -3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.7632   -5.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -2.2684   -4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.6167   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    3.2426   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    6.8339    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    6.6254    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    6.0067    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.6506    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.7348    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.5276    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.8007    4.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    0.3493    6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -2.0566    6.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -3.5476    3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.4646    5.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -5.2653    4.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -3.9553    4.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -5.1371    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -5.1713    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.6018    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 38  2  0
 24  3  1  0
 38 31  1  0
 30 29  1  0
 29 28  2  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
  4  5  1  0
 24 19  1  0
 31 30  2  0
  6 15  1  0
 15 13  1  0
 24 25  1  0
 19 20  1  0
 13 11  1  0
 11  8  1  0
  2  1  2  3
  8  7  1  0
 20 21  2  0
 25 26  2  0
 26 27  1  0
  7  6  1  0
 31 32  1  0
 32 33  1  0
 11 12  1  0
 33 34  1  0
 13 14  1  0
 34 35  1  0
 15 16  1  0
 35 37  1  0
 35 36  2  0
 28 27  1  0
 20 22  1  0
  9 10  1  0
 22 23  1  0
  3  2  1  0
  8  9  1  0
  6  5  1  0
 38 71  1  0
 30 64  1  0
 29 63  1  0
 28 62  1  0
 26 61  1  0
  6 44  1  1
 11 49  1  6
 12 50  1  0
 13 51  1  1
 14 52  1  0
 15 53  1  6
 16 54  1  0
  9 46  1  0
  9 47  1  0
  8 45  1  1
 10 48  1  0
  2 41  1  0
  3 42  1  6
  4 43  1  1
 18 55  1  0
 24 59  1  1
 25 60  1  0
  1 39  1  0
  1 40  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
M  CHG  2  31   1  37  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₃NO₁₁

Average Mass

535.5460 Da

Monoisotopic Mass

535.20536 Da

IUPAC Name

1-(3-carboxypropyl)-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-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

1-(3-carboxypropyl)-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/b9-8+/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1

InChI Key

PJIVLFIKRZQZOE-URGZVSNXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, 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	JEOL database	Yu, Y., et al, J. Nat. Prod. 74, 2151 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyridine
Pyridinium
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Carboxylic acid
Azacycle
Oxacycle
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic salt
Organic nitrogen compound
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

terpene glycoside (CHEBI:69652 )

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	-1.4	ALOGPS
logP	-4.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.92 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.97 m³·mol⁻¹	ChemAxon
Polarizability	54.26 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28481519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56600069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu, Y., et al. (2011). Yu, Y., et al, J. Nat. Prod. 74, 2151 (2011). J. Nat. Prod..

Showing NP-Card for lonijaposide N (NP0036280)

MOL for NP0036280 (lonijaposide N)

3D MOL for NP0036280 (lonijaposide N)

3D SDF for NP0036280 (lonijaposide N)

3D-SDF for NP0036280 (lonijaposide N)

PDB for NP0036280 (lonijaposide N)

3D PDB for NP0036280 (lonijaposide N)

SMILES for NP0036280 (lonijaposide N)

INCHI for NP0036280 (lonijaposide N)

Structure for NP0036280 (lonijaposide N)

3D Structure for NP0036280 (lonijaposide N)