NP-MRD: Showing NP-Card for Korolkoside (NP0025836)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:08 UTC

Updated at

2021-06-29 23:51:01 UTC

NP-MRD ID

NP0025836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Korolkoside

Provided By

JEOL Database JEOL Logo

Description

Korolkoside is found in Lonicera korolkovii. Korolkoside was first documented in 2001 (Kita, M., et al.). Based on a literature review very few articles have been published on korolkoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119513D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119513D          

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    2.2167    4.8037    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025836

> <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])([H])[C@]3([H])OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@]5([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@@]5([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O3)[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/C36H52O20/c1-7-15-17(9-23(45-3)46-4)19(31(43)47-5)12-50-33(15)56-36-29(42)27(40)30-22(53-36)14-49-24(54-30)10-18-16(8-2)34(51-13-20(18)32(44)48-6)55-35-28(41)26(39)25(38)21(11-37)52-35/h7-8,12-13,15-18,21-30,33-42H,1-2,9-11,14H2,3-6H3/t15-,16-,17+,18+,21-,22-,24-,25-,26+,27-,28-,29-,30-,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
IZJKNGKMGFLJCM-NICCLXCISA-N

> <FORMULA>
C36H52O20

> <MOLECULAR_WEIGHT>
804.792

> <EXACT_MASS>
804.305194074

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.39490036541807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4S)-4-{[(2R,4aR,6S,7R,8R,8aS)-6-{[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-7,8-dihydroxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl]methyl}-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.8717342613333332

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485053210275314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.937074398060881

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592513

> <JCHEM_POLAR_SURFACE_AREA>
266.2799999999999

> <JCHEM_REFRACTIVITY>
184.18139999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5R,6S)-4-{[(2R,4aR,6S,7R,8R,8aS)-6-{[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-7,8-dihydroxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -0.8699   -0.4573    5.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -1.0419    4.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2016    5.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3448   -2.2059    4.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6097   -3.4283    4.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -4.0833    3.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450   -3.3180    2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -3.9116    0.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2759   -2.9424   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.6566   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -5.2901    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4734   -5.9280   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -6.1730    1.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8038   -7.4103    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -5.4685    3.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7867   -6.2881    4.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -2.5059    5.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.4870    5.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.2610    6.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.7661    6.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8632    7.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    0.3291    7.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    1.2798    8.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.1159    5.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6093    0.9259    4.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    1.3273    3.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0337    0.2197    2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    0.5530    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.7208    0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8280    2.1393   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    3.1829   -0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6399    3.5952   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.6462   -2.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0859    2.5648   -3.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.5889   -4.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    4.4793   -4.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    5.5582   -5.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    5.3859   -6.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    6.7431   -5.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    7.8605   -6.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    4.4092   -3.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6879    4.7336   -4.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    4.7535   -3.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0736    5.1447   -4.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    4.0532   -5.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659    5.7041   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531    5.7313   -1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    3.0278   -3.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0227    1.8978   -3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    1.1292   -3.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    4.4165   -0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6331    5.3862   -1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    4.0088    0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5835    5.1434    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    2.8598    1.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8280    2.4263    2.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -0.0386    6.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -0.3990    5.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.4729    3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6334    6.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.7744    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -4.1864    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -3.9866    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.2875   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -2.8050   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -1.4613    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -5.1919    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -6.8518   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -6.4487    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -7.8554    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -5.3735    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -5.7355    5.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -1.8279    6.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    0.8294    8.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.1834    7.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.5223    8.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.7729    6.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    1.8468    4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.3838    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    1.6484    3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.3248    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.7786    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.3909    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    2.8115   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    1.6514   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    3.5893   -5.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    7.7460   -6.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    7.9809   -6.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    8.7581   -5.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    5.1817   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    4.0445   -5.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972    5.7261   -5.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555    3.7759   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512    3.3156   -4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574    3.5815   -5.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078    4.4354   -5.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126    6.4400   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    4.7448   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    6.0677   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    3.1590   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    1.6993   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    1.2655   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051    0.3294   -4.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    4.9194    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    6.0856   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    3.7335    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    4.8037    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    3.2262    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0
 24 19  1  0
 44 45  1  0
  3  4  1  0
 43 46  1  0
  4 17  1  0
 46 47  1  0
 17 18  1  0
 48 49  1  0
 18 19  2  0
 49 50  2  3
 31 30  1  0
 36 37  1  0
  8 11  1  0
 37 38  2  0
 37 39  1  0
  6  5  1  0
 39 40  1  0
 48100  1  1
 31 51  1  0
 41 90  1  1
 30 29  1  0
 33 32  1  0
 55 29  1  0
 55 53  1  0
 53 51  1  0
 36 41  1  0
 15 16  1  0
 13 14  1  0
 24  3  1  0
 55 56  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 56  1  0
 26 25  1  0
 25 24  1  0
 11 13  1  0
  3  2  1  0
 13 15  1  0
  2  1  2  3
 36 35  2  0
 19 20  1  0
 41 48  1  0
 20 22  1  0
 48 33  1  0
 20 21  2  0
 33 34  1  0
 22 23  1  0
  4  5  1  0
 34 35  1  0
  9 10  1  0
 15  6  1  0
 53 54  1  0
 41 42  1  0
 51 52  1  0
  6  7  1  0
 26 80  1  1
 42 43  1  0
 24 77  1  1
  7  8  1  0
  3 60  1  1
 31 32  1  0
 11 12  1  0
  8  9  1  0
 12 68  1  0
 11 67  1  6
  6 62  1  6
  9 64  1  0
  9 65  1  0
  8 63  1  1
 15 71  1  1
 16 72  1  0
 13 69  1  6
 14 70  1  0
  4 61  1  6
 18 73  1  0
 31 84  1  6
 53106  1  6
 51104  1  1
 33 85  1  1
 35 86  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  1
 45 94  1  0
 45 95  1  0
 45 96  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
 49101  1  0
 50102  1  0
 50103  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 55108  1  1
 29 83  1  6
 28 81  1  0
 28 82  1  0
 25 78  1  0
 25 79  1  0
  2 59  1  0
  1 57  1  0
  1 58  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
 10 66  1  0
 54107  1  0
 52105  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.870  -0.457   5.707  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.074  -1.042   4.957  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.520  -1.202   5.379  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.345  -2.206   4.535  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.610  -3.428   4.395  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.944  -4.083   3.171  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.445  -3.318   2.075  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.765  -3.912   0.804  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.276  -2.942  -0.277  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.873  -1.657  -0.073  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.106  -5.290   0.680  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.473  -5.928  -0.544  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.531  -6.173   1.858  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.804  -7.410   1.801  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.277  -5.468   3.190  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.787  -6.288   4.253  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.609  -2.506   5.160  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.202  -1.487   5.863  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.689  -0.261   6.061  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.390   0.766   6.877  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.908   1.863   7.118  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.604   0.329   7.295  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.326   1.280   8.078  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.335   0.116   5.481  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.609   0.926   4.183  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.407   1.327   3.329  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.034   0.220   2.505  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.083   0.553   1.674  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.283   1.721   0.768  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.828   2.139  -0.017  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.466   3.183  -0.936  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.640   3.595  -1.636  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.039   2.646  -2.630  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.086   2.565  -3.707  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.149   3.589  -4.614  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.146   4.479  -4.718  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.935   5.558  -5.705  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.472   5.386  -6.823  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.306   6.743  -5.163  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.126   7.861  -6.032  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.392   4.409  -3.864  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.688   4.734  -4.651  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.963   4.753  -3.795  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.074   5.145  -4.604  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.668   4.053  -5.292  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.766   5.704  -2.746  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.853   5.731  -1.833  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.454   3.028  -3.135  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.023   1.898  -3.985  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.061   1.129  -3.629  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.102   4.417  -0.191  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.633   5.386  -1.108  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.219   4.009   0.776  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.583   5.143   1.580  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.756   2.860   1.666  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.828   2.426   2.506  0.00  0.00           O+0
HETATM   57  H   UNK     0      -0.649  -0.039   6.684  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.897  -0.399   5.360  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.214  -1.473   3.999  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.463  -1.633   6.393  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.555  -1.774   3.550  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.036  -4.186   3.109  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.857  -3.987   0.722  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.540  -3.288  -1.280  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.191  -2.805  -0.222  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.765  -1.461   0.881  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.013  -5.192   0.680  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.160  -6.852  -0.458  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.589  -6.449   1.764  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.991  -7.855   2.653  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.198  -5.373   3.362  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.730  -5.736   5.058  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.152  -1.828   6.260  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.282   0.829   8.360  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.528   2.183   7.495  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.775   1.522   8.992  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.808   0.773   6.185  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.136   1.847   4.472  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.321   0.384   3.544  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.575   1.648   3.968  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.349  -0.325   1.076  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.959   0.779   2.295  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.102   1.391   0.113  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.283   2.812  -1.647  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.087   1.651  -2.169  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.264   3.589  -5.242  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.735   7.746  -6.935  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.069   7.981  -6.289  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.458   8.758  -5.503  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.271   5.182  -3.091  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.804   4.045  -5.496  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.597   5.726  -5.111  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.155   3.776  -3.341  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.051   3.316  -4.580  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.957   3.582  -5.976  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.508   4.435  -5.878  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.613   6.440  -1.036  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.006   4.745  -1.385  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.770   6.068  -2.327  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.095   3.159  -2.251  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.527   1.699  -4.936  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.581   1.266  -2.686  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.405   0.329  -4.279  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.704   4.919   0.358  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.020   6.086  -0.546  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.125   3.733   0.222  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.217   4.804   2.243  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.058   3.226   2.307  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2    3    1   59                                                  
CONECT    3    4   24    2   60                                             
CONECT    4    3   17    5   61                                             
CONECT    5    6    4                                                       
CONECT    6    5   15    7   62                                             
CONECT    7    6    8                                                       
CONECT    8   11    7    9   63                                             
CONECT    9   10    8   64   65                                             
CONECT   10    9   66                                                       
CONECT   11    8   13   12   67                                             
CONECT   12   11   68                                                       
CONECT   13   14   11   15   69                                             
CONECT   14   13   70                                                       
CONECT   15   16   13    6   71                                             
CONECT   16   15   72                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   73                                                  
CONECT   19   24   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   74   75   76                                             
CONECT   24   19    3   25   77                                             
CONECT   25   26   24   78   79                                             
CONECT   26   27   56   25   80                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   81   82                                             
CONECT   29   30   55   28   83                                             
CONECT   30   31   29                                                       
CONECT   31   30   51   32   84                                             
CONECT   32   33   31                                                       
CONECT   33   32   48   34   85                                             
CONECT   34   33   35                                                       
CONECT   35   36   34   86                                                  
CONECT   36   37   41   35                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   87   88   89                                             
CONECT   41   90   36   48   42                                             
CONECT   42   41   43   91   92                                             
CONECT   43   44   46   42   93                                             
CONECT   44   43   45                                                       
CONECT   45   44   94   95   96                                             
CONECT   46   43   47                                                       
CONECT   47   46   97   98   99                                             
CONECT   48   49  100   41   33                                             
CONECT   49   48   50  101                                                  
CONECT   50   49  102  103                                                  
CONECT   51   31   53   52  104                                             
CONECT   52   51  105                                                       
CONECT   53   55   51   54  106                                             
CONECT   54   53  107                                                       
CONECT   55   29   53   56  108                                             
CONECT   56   55   26                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   50                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   53                                                            
CONECT  107   54                                                            
CONECT  108   55                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -0.8699   -0.4573    5.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -1.0419    4.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2016    5.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3448   -2.2059    4.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6097   -3.4283    4.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -4.0833    3.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450   -3.3180    2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -3.9116    0.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2759   -2.9424   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.6566   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -5.2901    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4734   -5.9280   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -6.1730    1.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8038   -7.4103    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -5.4685    3.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7867   -6.2881    4.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -2.5059    5.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.4870    5.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.2610    6.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.7661    6.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8632    7.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    0.3291    7.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    1.2798    8.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.1159    5.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6093    0.9259    4.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    1.3273    3.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0337    0.2197    2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    0.5530    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.7208    0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8280    2.1393   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    3.1829   -0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6399    3.5952   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.6462   -2.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0859    2.5648   -3.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.5889   -4.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    4.4793   -4.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    5.5582   -5.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    5.3859   -6.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    6.7431   -5.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    7.8605   -6.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    4.4092   -3.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6879    4.7336   -4.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    4.7535   -3.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0736    5.1447   -4.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    4.0532   -5.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659    5.7041   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531    5.7313   -1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    3.0278   -3.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0227    1.8978   -3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    1.1292   -3.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    4.4165   -0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6331    5.3862   -1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    4.0088    0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5835    5.1434    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    2.8598    1.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8280    2.4263    2.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -0.0386    6.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -0.3990    5.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.4729    3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6334    6.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.7744    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -4.1864    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -3.9866    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.2875   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -2.8050   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -1.4613    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1596   -6.8518   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1975   -5.3735    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -5.7355    5.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2821    0.8294    8.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.1834    7.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.5223    8.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.7729    6.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    1.8468    4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.3838    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    1.6484    3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.3248    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.7786    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.3909    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    2.8115   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    1.6514   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    3.5893   -5.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    7.7460   -6.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4584    8.7581   -5.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    5.1817   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    4.0445   -5.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972    5.7261   -5.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555    3.7759   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512    3.3156   -4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574    3.5815   -5.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078    4.4354   -5.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126    6.4400   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    4.7448   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    6.0677   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    3.1590   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    1.6993   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    1.2655   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051    0.3294   -4.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    4.9194    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    6.0856   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    3.7335    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    4.8037    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    3.2262    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52105  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₂₀

Average Mass

804.7920 Da

Monoisotopic Mass

804.30519 Da

IUPAC Name

methyl (2S,3R,4S)-4-{[(2R,4aR,6S,7R,8R,8aS)-6-{[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-7,8-dihydroxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl]methyl}-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5R,6S)-4-{[(2R,4aR,6S,7R,8R,8aS)-6-{[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-7,8-dihydroxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

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])([H])[C@]3([H])OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@]5([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@@]5([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O3)[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/C36H52O20/c1-7-15-17(9-23(45-3)46-4)19(31(43)47-5)12-50-33(15)56-36-29(42)27(40)30-22(53-36)14-49-24(54-30)10-18-16(8-2)34(51-13-20(18)32(44)48-6)55-35-28(41)26(39)25(38)21(11-37)52-35/h7-8,12-13,15-18,21-30,33-42H,1-2,9-11,14H2,3-6H3/t15-,16-,17+,18+,21-,22-,24-,25-,26+,27-,28-,29-,30-,33+,34+,35+,36+/m1/s1

InChI Key

IZJKNGKMGFLJCM-NICCLXCISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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 korolkowii	JEOL database	Kita, M., et al, J. Nat. Prod. 64, 1090 (2001)

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
Bicyclic monoterpenoid
Monoterpenoid
Pyranodioxin
Sugar acid
Meta-dioxane
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.47	ALOGPS
logP	-0.87	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	266.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	184.18 m³·mol⁻¹	ChemAxon
Polarizability	81.39 Å³	ChemAxon
Number of Rings	5	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

9989416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11814758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kita, M., et al. (2001). Kita, M., et al, J. Nat. Prod. 64, 1090 (2001). J. Nat. Prod..

Showing NP-Card for Korolkoside (NP0025836)

MOL for NP0025836 (Korolkoside)

3D MOL for NP0025836 (Korolkoside)

3D SDF for NP0025836 (Korolkoside)

3D-SDF for NP0025836 (Korolkoside)

PDB for NP0025836 (Korolkoside)

3D PDB for NP0025836 (Korolkoside)

SMILES for NP0025836 (Korolkoside)

INCHI for NP0025836 (Korolkoside)

Structure for NP0025836 (Korolkoside)

3D Structure for NP0025836 (Korolkoside)