Np mrd loader

Showing NP-Card for Acremoside E (NP0332597)

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Record Information
Version2.0
Created at2024-03-06 20:00:50 UTC
Updated at2024-09-03 04:19:44 UTC
NP-MRD IDNP0332597
Natural Product DOIhttps://doi.org/10.57994/1857
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcremoside E
Description Based on a literature review very few articles have been published on Acremoside E.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332597 (Acremoside E)


  Mrv2104 06092320322D          

 57 56  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   15.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907   16.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907   16.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   17.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197   18.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197   19.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341   19.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341   20.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486   20.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486   21.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631   22.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631   23.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4775   23.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4775   24.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1920   24.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1920   25.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9065   25.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9065   26.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6210   27.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6210   27.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
Download

3D MOL for NP0332597 (Acremoside E)

Download
3D SDF for NP0332597 (Acremoside E)

  Mrv2104 06092320322D          

 57 56  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   15.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907   16.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907   16.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   17.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197   18.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197   19.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341   19.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341   20.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486   20.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486   21.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631   22.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631   23.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4775   23.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4775   24.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1920   24.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1920   25.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9065   25.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9065   26.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6210   27.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6210   27.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C57H110/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,36,38-39,41H,1,4-35,37,40,42-57H2,2H3

> <INCHI_KEY>
KONGDUJECLPDIJ-UHFFFAOYSA-N

> <FORMULA>
C57H110

> <MOLECULAR_WEIGHT>
795.507

> <EXACT_MASS>
794.860753542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
118.23868985300544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptapentaconta-1,20,39-triene

> <JCHEM_LOGP>
24.776308508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
266.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
heptapentaconta-1,20,39-triene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332597 (Acremoside E)
Download
PDB for NP0332597 (Acremoside E)
HEADER    PROTEIN                                 09-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-23         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.820  12.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.154  13.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.154  15.289   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.487  16.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.487  17.599   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.821  18.369   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.821  19.909   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.155  20.679   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.155  22.219   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.488  22.989   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.488  24.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.822  25.299   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.822  26.839   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.156  27.609   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.156  29.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      54.489  29.919   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.489  31.459   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      55.823  32.229   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      55.823  33.769   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.157  34.539   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.157  36.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      58.490  36.849   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      58.490  38.389   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      59.824  39.159   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      59.824  40.699   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      61.158  41.469   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      61.158  43.009   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.491  43.779   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.491  45.319   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      63.825  46.089   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      63.825  47.629   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      65.159  48.399   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      65.159  49.939   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      66.492  50.709   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      66.492  52.249   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

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3D PDB for NP0332597 (Acremoside E)
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SMILES for NP0332597 (Acremoside E)
CCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC=C
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INCHI for NP0332597 (Acremoside E)
InChI=1S/C57H110/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,36,38-39,41H,1,4-35,37,40,42-57H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC29H44O10
Average Mass552.6610 Da
Monoisotopic Mass552.29345 Da
IUPAC Nameheptapentaconta-1,20,39-triene
Traditional Nameheptapentaconta-1,20,39-triene
CAS Registry NumberNot Available
SMILES
CC(C)=C[C@@H]1C[C@](C)(O)[C@@H](C[C@@H](OC(=O)CC2=CC=CC=C2)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)O1
InChI Identifier
InChI=1S/C29H44O10/c1-18(2)12-21-15-29(4,36)25(38-21)14-24(39-26(34)13-20-8-6-5-7-9-20)19(3)10-11-37-28(23(33)17-31)27(35)22(32)16-30/h5-10,12,21-25,27-28,30-33,35-36H,11,13-17H2,1-4H3/b19-10+/t21-,22-,23-,24-,25-,27-,28-,29+/m1/s1
InChI KeyJEJAPXZMDYFHHE-KHYNPTSASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)ganml@imb.pumc.edu.cnInstitute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical CollegeMaoluo Gan2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)ganml@imb.pumc.edu.cnInstitute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical CollegeMaoluo Gan2024-05-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. IMB18-086
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassUnsaturated aliphatic hydrocarbons  
Direct ParentUnsaturated aliphatic hydrocarbons  
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP24.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity266.34 m³·mol⁻¹ChemAxon
Polarizability118.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References