NP-MRD: Showing NP-Card for spiroketal polyketoester A (NP0351206)

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Record Information

Version

2.0

Created at

2025-06-28 15:17:49 UTC

Updated at

2025-08-01 01:01:55 UTC

NP-MRD ID

NP0351206

Natural Product DOI

https://doi.org/10.57994/4196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spiroketal polyketoester A

Description

Based on a literature review very few articles have been published on spiroketal polyketoester A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022308282D          

 62 65  0  0  1  0            999 V2000
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -7.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0131   -6.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 62  2  0  0  0  0
M  END


  Mrv2104 01022308282D          

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M  END
> <DATABASE_ID>
NP0351206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](\C=C\C=C\C(O)=O)[C@H](OC(=O)\C=C\C=C\[C@H](C)[C@@H]1O[C@]2(C[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@H](C)[C@@H](C)O2)[C@@H](C)[C@H](O)[C@@H]1C)[C@@H](C)[C@H](O)[C@H](C)C1(O)C[C@@H](O)[C@H](C)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H77NO14/c1-24(17-13-15-19-37(50)51)42(28(5)40(53)30(7)46(56)21-35(49)26(3)32(9)60-46)59-38(52)20-16-14-18-25(2)43-29(6)41(54)31(8)47(62-43)22-36(27(4)33(10)61-47)58-39-23-45(12,48)44(55)34(11)57-39/h13-20,24-36,39-44,49,53-56H,21-23,48H2,1-12H3,(H,50,51)/b17-13+,18-14+,19-15+,20-16+/t24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,39-,40-,41+,42-,43-,44+,45-,46?,47+/m0/s1

> <INCHI_KEY>
BLJDKYOJOBEHEW-VOMSQRHDSA-N

> <FORMULA>
C47H77NO14

> <MOLECULAR_WEIGHT>
880.126

> <EXACT_MASS>
879.534406163

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
95.5535931022614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6S,7S,8S,9S,10S)-7-{[(2E,4E,6S)-6-[(2S,3S,4R,5S,6R,8R,9R,10R)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoyl]oxy}-10-[(4R,5S,6R)-2,4-dihydroxy-5,6-dimethyloxan-2-yl]-9-hydroxy-6,8-dimethylundeca-2,4-dienoic acid

> <JCHEM_LOGP>
3.507002287690097

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.687202617623054

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.801008094653984

> <JCHEM_PKA_STRONGEST_BASIC>
9.79387212123489

> <JCHEM_POLAR_SURFACE_AREA>
236.91999999999996

> <JCHEM_REFRACTIVITY>
233.85470000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6S,7S,8S,9S,10S)-7-{[(2E,4E,6S)-6-[(2S,3S,4R,5S,6R,8R,9R,10R)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoyl]oxy}-10-[(4R,5S,6R)-2,4-dihydroxy-5,6-dimethyloxan-2-yl]-9-hydroxy-6,8-dimethylundeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      -3.818 -12.053   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.851 -12.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.841 -13.232   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.358 -12.965   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.315 -14.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.304 -15.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.798 -14.947   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.808 -13.767   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.271 -16.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.854 -10.277   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      17.865  -8.563   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.960 -11.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8    2                                                       
CONECT   10    8                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   17   28                                                       
CONECT   28   27   29   62                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   61                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   58   61                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46                                                       
CONECT   56   44   57   60                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57   42                                                       
CONECT   59   57                                                            
CONECT   60   56                                                            
CONECT   61   42   35                                                       
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₇NO₁₄

Average Mass

880.1260 Da

Monoisotopic Mass

879.53441 Da

IUPAC Name

(2E,4E,6S,7S,8S,9S,10S)-7-{[(2E,4E,6S)-6-[(2S,3S,4R,5S,6R,8R,9R,10R)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoyl]oxy}-10-[(4R,5S,6R)-2,4-dihydroxy-5,6-dimethyloxan-2-yl]-9-hydroxy-6,8-dimethylundeca-2,4-dienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](\C=C\C=C\C(O)=O)[C@H](OC(=O)\C=C\C=C\[C@H](C)[C@@H]1O[C@]2(C[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@H](C)[C@@H](C)O2)[C@@H](C)[C@H](O)[C@@H]1C)[C@@H](C)[C@H](O)[C@H](C)C1(O)C[C@@H](O)[C@H](C)[C@@H](C)O1

InChI Identifier

InChI=1S/C47H77NO14/c1-24(17-13-15-19-37(50)51)42(28(5)40(53)30(7)46(56)21-35(49)26(3)32(9)60-46)59-38(52)20-16-14-18-25(2)43-29(6)41(54)31(8)47(62-43)22-36(27(4)33(10)61-47)58-39-23-45(12,48)44(55)34(11)57-39/h13-20,24-36,39-44,49,53-56H,21-23,48H2,1-12H3,(H,50,51)/b17-13+,18-14+,19-15+,20-16+/t24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,39-,40-,41+,42-,43-,44+,45-,46?,47+/m0/s1

InChI Key

BLJDKYOJOBEHEW-VOMSQRHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 175.0, CD₃OD, simulated)	ZZB1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Pseudonocardia antarctica		Not Available
Pseudonocardia antarctica SCSIO 07407		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	3.51	ChemAxon
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.92 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	233.85 m³·mol⁻¹	ChemAxon
Polarizability	95.55 Å³	ChemAxon
Number of Rings	4	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

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 spiroketal polyketoester A (NP0351206)

MOL for NP0351206 (spiroketal polyketoester A)

3D MOL for NP0351206 (spiroketal polyketoester A)

3D SDF for NP0351206 (spiroketal polyketoester A)

3D-SDF for NP0351206 (spiroketal polyketoester A)

PDB for NP0351206 (spiroketal polyketoester A)

3D PDB for NP0351206 (spiroketal polyketoester A)

SMILES for NP0351206 (spiroketal polyketoester A)

INCHI for NP0351206 (spiroketal polyketoester A)

Structure for NP0351206 (spiroketal polyketoester A)

3D Structure for NP0351206 (spiroketal polyketoester A)