NP-MRD: Showing NP-Card for Acremoside G (NP0332602)

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Record Information

Version

2.0

Created at

2024-03-06 20:02:12 UTC

Updated at

2024-09-03 04:19:44 UTC

NP-MRD ID

NP0332602

Natural Product DOI

https://doi.org/10.57994/1862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremoside G

Description

Based on a literature review very few articles have been published on Acremoside G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01062306202D          

 65 64  0  0  0  0            999 V2000
  -30.5821   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.8676   11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1532   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.4387   11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7242   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0098   11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2953   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5808   11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8663   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1519   11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4374   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -22.0085   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2940   11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5795   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5795   10.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.8650    9.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7138    2.5559    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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  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
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 31 32  1  0  0  0  0
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 58 59  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END


  Mrv2104 01062306202D          

 65 64  0  0  0  0            999 V2000
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 64 65  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCCCCCCCC=CC=CCCCCCCCC=CC=CCCCCCCCC=C=CCCCCCCCC=CC=CCCCCCCCC=CC=CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1/C65H108/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,19-26,41-48,63-64H,1-2,5-18,27-40,49-62H2

> <INCHI_KEY>
QRGRQYJNWMBRGF-UHFFFAOYNA-N

> <FORMULA>
C65H108

> <MOLECULAR_WEIGHT>
889.579

> <EXACT_MASS>
888.845103478

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
127.46241809222798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentahexaconta-1,10,12,21,23,32,33,42,44,53,55,64-dodecaene

> <JCHEM_LOGP>
25.287771577333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
310.68549999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pentahexaconta-1,10,12,21,23,32,33,42,44,53,55,64-dodecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JAN-23         0                                  
HETATM    1  C   UNK     0     -57.087  20.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -55.753  21.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -54.419  20.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -53.086  21.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -51.752  20.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -50.418  21.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -49.085  20.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -47.751  21.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -46.417  20.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -45.083  21.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -43.750  20.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -42.416  21.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -41.082  20.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -39.749  21.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -38.415  20.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -38.415  19.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -37.081  18.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -37.081  17.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -35.748  16.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -34.414  17.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -33.080  16.321   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -33.080  14.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -31.747  14.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -31.747  12.471   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -30.413  11.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -29.079  12.471   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -27.746  11.701   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.412  12.471   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -25.078  11.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.745  12.471   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.411  11.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.077  12.471   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.744  11.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.410  10.931   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.076  11.701   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.076  13.241   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.743  14.011   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.409  13.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.409  11.701   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.075  10.931   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.075   9.391   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.742   8.621   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.742   7.081   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.408   6.311   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.408   4.771   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.074   4.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.740   4.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.266   4.771   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   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₁₀

Average Mass

552.6610 Da

Monoisotopic Mass

552.29345 Da

IUPAC Name

pentahexaconta-1,10,12,21,23,32,33,42,44,53,55,64-dodecaene

Traditional Name

pentahexaconta-1,10,12,21,23,32,33,42,44,53,55,64-dodecaene

CAS Registry Number

Not 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-/m0/s1

InChI Key

JEJAPXZMDYFHHE-CKUDJOAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ganml@imb.pumc.edu.cn	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Maoluo Gan	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ganml@imb.pumc.edu.cn	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Maoluo Gan	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. IMB18-086		Not Available

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	25.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	310.69 m³·mol⁻¹	ChemAxon
Polarizability	127.46 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Acremoside G (NP0332602)

MOL for NP0332602 (Acremoside G)

3D MOL for NP0332602 (Acremoside G)

3D SDF for NP0332602 (Acremoside G)

3D-SDF for NP0332602 (Acremoside G)

PDB for NP0332602 (Acremoside G)

3D PDB for NP0332602 (Acremoside G)

SMILES for NP0332602 (Acremoside G)

INCHI for NP0332602 (Acremoside G)

Structure for NP0332602 (Acremoside G)

3D Structure for NP0332602 (Acremoside G)