NP-MRD: Showing NP-Card for dianthosaponin F (NP0040699)

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Record Information

Version

2.0

Created at

2021-06-20 22:47:27 UTC

Updated at

2021-06-30 00:14:45 UTC

NP-MRD ID

NP0040699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dianthosaponin F

Provided By

JEOL Database JEOL Logo

Description

dianthosaponin F is found in Dianthus japonicus. dianthosaponin F was first documented in 2011 (Nakano, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100473D          

 97104  0  0  0  0            999 V2000
    1.1441    1.7721   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    0.2530   -0.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3372   -0.3581   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3419   -0.3991   -1.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7313   -1.0460   -3.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.7919   -3.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9525   -1.0378   -2.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    0.1907   -3.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5570    0.0001   -4.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2141   -0.4473    3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100473D          

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  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
 21 69  1  1  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 26 77  1  1  0  0  0
 29 79  1  1  0  0  0
 27 78  1  6  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 47 97  1  1  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 46 95  1  0  0  0  0
 46 96  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 20 68  1  0  0  0  0
 45 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@@]4([C@@]5([H])O[C@@]5([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]3([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O12/c1-29(26(39)40)10-12-34-13-11-32(4)31(3)9-6-17-30(2,23(31)22-24(46-22)35(32,18(34)14-29)47-28(34)43)8-7-19(33(17,5)27(41)42)45-25-21(38)20(37)16(36)15-44-25/h16-25,36-38H,6-15H2,1-5H3,(H,39,40)(H,41,42)/t16-,17+,18-,19-,20-,21+,22-,23+,24-,25-,29+,30-,31+,32-,33-,34-,35+/m0/s1

> <INCHI_KEY>
REGBYDDSNRSETE-MERHKEPOSA-N

> <FORMULA>
C35H50O12

> <MOLECULAR_WEIGHT>
662.773

> <EXACT_MASS>
662.33022705

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.4060885627653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,9S,10S,11R,14R,15S,18R,21R,23S)-6,10,14,15,21-pentamethyl-25-oxo-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-10,21-dicarboxylic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.916272587

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.434305369094567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8318366830431936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806262747104

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
159.75450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,9S,10S,11R,14R,15S,18R,21R,23S)-6,10,14,15,21-pentamethyl-25-oxo-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-10,21-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
    1.1441    1.7721   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    0.2530   -0.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3372   -0.3581   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -0.3991   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -1.1384   -2.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7313   -1.0460   -3.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.7919   -3.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9525   -1.0378   -2.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    0.1907   -3.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    0.0001   -4.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4983    0.5643   -5.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -1.4823   -5.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8845   -1.6464   -6.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   -2.2590   -4.8502 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -3.6605   -4.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.5915   -2.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5895    0.7451   -3.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.6017   -3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.3585   -5.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -2.8744   -3.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.5200   -1.7727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0014   -0.0943   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.3655   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    0.2673    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8307    1.8004    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.0453    0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3355    0.5081    2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2141   -0.4473    3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    0.6757    3.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1336    0.4284    2.9463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7613    1.7432    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    1.6794    3.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    2.6240    3.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8540   -0.4662    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.2557    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.3508    1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1914   -1.8880    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    0.1077    5.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.5966    6.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.0175    6.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7900    0.6693    7.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -1.4829    6.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -2.1162    7.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -2.1090    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.3395    5.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.1928    4.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4602    2.1803   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    2.0247   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    2.3490    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.3856    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.1984    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.9017   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.6068   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.1965   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6811   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682    0.5745   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.9178   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    0.5497   -5.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.2449   -6.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -1.8914   -4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -2.6023   -6.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.1688   -5.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -3.8084   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.6040   -4.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.1943   -3.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.4780   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -3.3680   -4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -1.5676   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9797   -0.0114   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4898    2.1972   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2089    1.1438    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    1.4494    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.1083    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 37  1  0
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  9  8  1  0
  2  1  1  6
  8  7  1  0
 24 25  1  6
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  2 26  1  0
 16 18  1  6
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 37 38  1  1
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  4  5  1  0
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 29 28  1  0
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 43 45  1  0
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 43 44  2  0
  7  6  1  0
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  7 56  1  1
 10 59  1  6
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 14 63  1  6
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  9 57  1  0
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  4 53  1  0
  4 54  1  0
  5 55  1  1
  3 51  1  0
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 21 69  1  1
 22 70  1  0
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 26 77  1  1
 29 79  1  1
 27 78  1  6
 36 82  1  0
 36 83  1  0
 35 80  1  0
 35 81  1  0
 47 97  1  1
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 46 95  1  0
 46 96  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 20 68  1  0
 45 94  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.144   1.772  -0.735  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.955   0.253  -0.507  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.337  -0.358  -0.129  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.342  -0.399  -1.280  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.809  -1.138  -2.512  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.731  -1.046  -3.607  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.937  -1.792  -3.460  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.952  -1.038  -2.794  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.269   0.191  -3.471  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.557   0.000  -4.965  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.498   0.564  -5.749  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.689  -1.482  -5.292  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.885  -1.646  -6.706  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.439  -2.259  -4.850  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.797  -3.660  -4.848  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.426  -0.592  -2.987  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.589   0.745  -3.742  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.866  -1.602  -4.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.406  -1.359  -5.105  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.838  -2.874  -3.551  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.434  -0.520  -1.773  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.001  -0.094  -2.146  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.987  -0.366  -0.999  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.591   0.267   0.367  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.831   1.800   0.229  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.073  -0.045   0.661  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.336   0.508   2.014  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.214  -0.447   3.089  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.660   0.676   3.142  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.134   0.428   2.946  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.761   1.743   2.907  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.024   1.679   3.436  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.788   2.624   3.517  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.287   0.247   3.847  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.854  -0.466   2.596  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.005  -0.256   1.326  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.469  -0.351   1.594  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.191  -1.888   1.764  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.255   0.108   5.022  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.700   0.597   6.360  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.311   0.018   6.691  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.790   0.669   7.983  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.401  -1.483   6.964  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.408  -2.116   7.235  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.209  -2.109   6.925  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.354   0.340   5.526  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.851  -0.193   4.160  0.00  0.00           C+0
HETATM   48  H   UNK     0       0.460   2.180  -1.480  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.150   2.025  -1.079  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.007   2.349   0.184  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.198  -1.386   0.233  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.790   0.198   0.700  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.245  -0.902  -0.915  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.675   0.607  -1.555  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.705  -2.196  -2.239  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.744  -2.681  -2.848  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.168   0.575  -2.978  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.468   0.918  -3.297  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.460   0.550  -5.252  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.654   0.245  -6.661  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.583  -1.891  -4.806  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.775  -2.602  -6.881  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.641  -2.169  -5.596  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.397  -3.808  -4.094  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.111   0.604  -4.697  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.622   1.194  -3.987  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.172   1.478  -3.182  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.449  -3.368  -4.304  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.331  -1.568  -1.443  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.046   0.955  -2.449  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.352  -0.665  -3.013  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.071  -1.452  -0.916  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.980  -0.011  -1.304  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.320   2.380   1.002  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.891   2.060   0.266  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.490   2.197  -0.728  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.005  -1.136   0.764  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.209   1.144   2.019  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.447   1.449   3.869  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.871  -0.108   2.387  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.947  -1.540   2.801  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.275   0.718   0.909  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.313  -0.988   0.569  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.264  -2.430   0.818  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.921  -2.374   2.418  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.214  -2.112   2.193  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.542  -0.946   5.126  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.184   0.654   4.813  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.419   0.348   7.151  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.643   1.693   6.335  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.727   1.759   7.884  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.448   0.447   8.831  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.791   0.300   8.242  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.418  -3.038   7.158  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.357  -0.075   5.725  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.217   1.428   5.482  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.758  -1.281   4.196  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3   21    1   26                                             
CONECT    3    4    2   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5   16    6    4   55                                             
CONECT    6    5    7                                                       
CONECT    7   14    8    6   56                                             
CONECT    8    9    7                                                       
CONECT    9   10    8   57   58                                             
CONECT   10   12    9   11   59                                             
CONECT   11   10   60                                                       
CONECT   12   14   10   13   61                                             
CONECT   13   12   62                                                       
CONECT   14    7   12   15   63                                             
CONECT   15   14   64                                                       
CONECT   16    5   21   17   18                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   68                                                       
CONECT   21   16    2   22   69                                             
CONECT   22   21   23   70   71                                             
CONECT   23   22   24   72   73                                             
CONECT   24   25   23   26   37                                             
CONECT   25   24   74   75   76                                             
CONECT   26    2   24   27   77                                             
CONECT   27   29   28   26   78                                             
CONECT   28   27   29                                                       
CONECT   29   27   28   30   79                                             
CONECT   30   37   47   31   29                                             
CONECT   31   30   32                                                       
CONECT   32   34   33   31                                                  
CONECT   33   32                                                            
CONECT   34   35   47   39   32                                             
CONECT   35   36   34   80   81                                             
CONECT   36   37   35   82   83                                             
CONECT   37   30   36   38   24                                             
CONECT   38   37   84   85   86                                             
CONECT   39   34   40   87   88                                             
CONECT   40   39   41   89   90                                             
CONECT   41   40   46   43   42                                             
CONECT   42   41   91   92   93                                             
CONECT   43   41   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43   94                                                       
CONECT   46   41   47   95   96                                             
CONECT   47   30   34   46   97                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  208    0
END

RDKit          3D

97104  0  0  0  0  0  0  0  0999 V2000
    1.1441    1.7721   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    0.2530   -0.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3372   -0.3581   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -0.3991   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -1.1384   -2.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7313   -1.0460   -3.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.7919   -3.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9525   -1.0378   -2.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    0.1907   -3.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    0.0001   -4.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4983    0.5643   -5.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -1.4823   -5.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8845   -1.6464   -6.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   -2.2590   -4.8502 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -3.6605   -4.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.5915   -2.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5895    0.7451   -3.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.6017   -3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.3585   -5.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -2.8744   -3.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.5200   -1.7727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0014   -0.0943   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.3655   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    0.2673    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8307    1.8004    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.0453    0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3355    0.5081    2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2141   -0.4473    3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    0.6757    3.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1336    0.4284    2.9463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7613    1.7432    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    1.6794    3.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    2.6240    3.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.2474    3.8468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8540   -0.4662    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.2557    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.3508    1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1914   -1.8880    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    0.1077    5.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.5966    6.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.0175    6.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7900    0.6693    7.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -1.4829    6.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -2.1162    7.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -2.1090    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.3395    5.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.1928    4.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4602    2.1803   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    2.0247   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    2.3490    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.3856    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.1984    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.9017   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.6068   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.1965   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6811   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682    0.5745   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.9178   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    0.5497   -5.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.2449   -6.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -1.8914   -4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -2.6023   -6.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.1688   -5.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -3.8084   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.6040   -4.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.1943   -3.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.4780   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -3.3680   -4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -1.5676   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.9546   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.6648   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -1.4519   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -0.0114   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    2.3803    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    2.0597    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    2.1972   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -1.1364    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.1438    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    1.4494    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.1083    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.5398    2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.7183    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -0.9880    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -2.4298    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.3741    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -2.1122    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -0.9463    5.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1843    0.6536    4.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192    0.3478    7.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    1.6930    6.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.7587    7.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    0.4468    8.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.2995    8.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -3.0385    7.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.0754    5.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.4284    5.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.2811    4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
 30 37  1  0
  7 14  1  0
 14 12  1  0
 12 10  1  0
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 37 36  1  0
 36 35  1  0
 35 34  1  0
 47 34  1  0
  4  3  1  0
  5 16  1  0
 16 21  1  0
  2  3  1  0
  2 21  1  0
 10  9  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 46  1  0
  5  6  1  0
  9  8  1  0
  2  1  1  6
  8  7  1  0
 24 25  1  6
 10 11  1  0
 16 17  1  0
  2 26  1  0
 16 18  1  6
 21 22  1  0
 41 43  1  1
 46 47  1  0
 22 23  1  0
 41 42  1  0
 23 24  1  0
 37 38  1  1
 26 24  1  0
 34 32  1  6
 32 33  2  0
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 14 15  1  0
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  4  5  1  0
 27 28  1  0
 29 28  1  0
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 24 37  1  0
 43 45  1  0
 30 29  1  0
 43 44  2  0
  7  6  1  0
 11 60  1  0
  7 56  1  1
 10 59  1  6
 12 61  1  1
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  9 57  1  0
  9 58  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
  3 51  1  0
  3 52  1  0
 21 69  1  1
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 22 71  1  0
 23 72  1  0
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 26 77  1  1
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 27 78  1  6
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 47 97  1  1
 39 87  1  0
 39 88  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 20 68  1  0
 45 94  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₁₂

Average Mass

662.7730 Da

Monoisotopic Mass

662.33023 Da

IUPAC Name

(1S,2S,4S,5R,6S,9S,10S,11R,14R,15S,18R,21R,23S)-6,10,14,15,21-pentamethyl-25-oxo-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-10,21-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@@]4([C@@]5([H])O[C@@]5([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]3([H])C1([H])[H]

InChI Identifier

InChI=1S/C35H50O12/c1-29(26(39)40)10-12-34-13-11-32(4)31(3)9-6-17-30(2,23(31)22-24(46-22)35(32,18(34)14-29)47-28(34)43)8-7-19(33(17,5)27(41)42)45-25-21(38)20(37)16(36)15-44-25/h16-25,36-38H,6-15H2,1-5H3,(H,39,40)(H,41,42)/t16-,17+,18-,19-,20-,21+,22-,23+,24-,25-,29+,30-,31+,32-,33-,34-,35+/m0/s1

InChI Key

REGBYDDSNRSETE-MERHKEPOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Dianthus japonicus	JEOL database	Nakano, T., et al, Chem. Pharm. Bull. 59, 1141 (2011)

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	2.34	ALOGPS
logP	2.92	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	159.75 m³·mol⁻¹	ChemAxon
Polarizability	69.41 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nakano, T., et al. (2011). Nakano, T., et al, Chem. Pharm. Bull. 59, 1141 (2011). Chem. Pharm. Bull..

Showing NP-Card for dianthosaponin F (NP0040699)

MOL for NP0040699 (dianthosaponin F)

3D MOL for NP0040699 (dianthosaponin F)

3D SDF for NP0040699 (dianthosaponin F)

3D-SDF for NP0040699 (dianthosaponin F)

PDB for NP0040699 (dianthosaponin F)

3D PDB for NP0040699 (dianthosaponin F)

SMILES for NP0040699 (dianthosaponin F)

INCHI for NP0040699 (dianthosaponin F)

Structure for NP0040699 (dianthosaponin F)

3D Structure for NP0040699 (dianthosaponin F)