NP-MRD: Showing NP-Card for nanchangmycin (NP0267116)

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Record Information

Version

2.0

Created at

2022-09-08 11:47:36 UTC

Updated at

2022-09-08 11:47:36 UTC

NP-MRD ID

NP0267116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nanchangmycin

Description

CHEBI:29647 Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. nanchangmycin is found in Streptomyces bingchenggensis and Streptomyces nanchangensis. Based on a literature review very few articles have been published on CHEBI:29647.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213472D          

 61 66  0  0  1  0            999 V2000
    7.0752   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082213472D          

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M  END
> <DATABASE_ID>
NP0267116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CC[C@@H](O[C@H]2C[C@@H](O[C@]3(O[C@H](C[C@@H]3C)[C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\C=C(/C)C(=O)[C@H](C)C[C@H](C)C(O)=O)O2)O[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1

> <INCHI_KEY>
FELYAZAWTURXNF-DPJQGRQDSA-N

> <FORMULA>
C47H78O14

> <MOLECULAR_WEIGHT>
867.127

> <EXACT_MASS>
866.539157192

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.49162959959378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,6E,8S)-8-[(2S,5R,7R,8R,9S)-9-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-{[(2S,5S,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid

> <JCHEM_LOGP>
7.446262369999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10724783052129

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.48199082243278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929144653773803

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
225.38910000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nanchangmycin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.207  -1.594   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.437  -2.928   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.897  -2.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.127  -4.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.587  -4.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.817  -2.928   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.277  -2.928   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.507  -4.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.277  -5.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.507  -6.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.277  -8.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.870  -8.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.523  -7.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.769  -8.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.293  -9.727   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.825  -9.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.730 -10.812   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.261 -10.651   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.103 -12.219   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.009 -13.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.572 -12.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.945 -13.787   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.414 -13.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.851 -15.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.224 -16.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.693 -16.601   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.129 -17.686   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.503 -19.092   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.661 -17.525   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.287 -16.118   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.566 -18.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.098 -18.609   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.724 -17.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.003 -19.855   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.534 -19.694   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.377 -21.262   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.667 -11.134   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.753  -9.727   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.967  -6.929   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.197  -5.595   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.292  -6.841   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.827  -6.365   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.419  -7.270   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.825  -6.644   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.071  -7.549   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.746  -6.165   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.552  -7.974   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.660  -6.904   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.910  -9.081   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.156  -9.986   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.504  -9.707   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.258  -8.802   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.149  -9.428   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.827  -4.825   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.292  -4.349   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.768  -2.885   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.967  -4.262   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.647  -2.755   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.587  -1.594   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.127  -1.594   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.897  -0.261   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   60                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   59                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   57                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   13   38                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37   38                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   37                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   21   15                                                       
CONECT   38   15   11                                                       
CONECT   39   10   40                                                       
CONECT   40   39   41   55   57                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   54                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   49                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   45   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   43   53                                                  
CONECT   53   52                                                            
CONECT   54   42   55                                                       
CONECT   55   54   40   56                                                  
CONECT   56   55                                                            
CONECT   57   40    8   58                                                  
CONECT   58   57                                                            
CONECT   59    6   60                                                       
CONECT   60   59    3   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₈O₁₄

Average Mass

867.1270 Da

Monoisotopic Mass

866.53916 Da

IUPAC Name

(2S,4R,6E,8S)-8-[(2S,5R,7R,8R,9S)-9-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-{[(2S,5S,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid

Traditional Name

nanchangmycin

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC[C@@H](O[C@H]2C[C@@H](O[C@]3(O[C@H](C[C@@H]3C)[C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\C=C(/C)C(=O)[C@H](C)C[C@H](C)C(O)=O)O2)O[C@H]1C

InChI Identifier

InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1

InChI Key

FELYAZAWTURXNF-DPJQGRQDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces bingchenggensis	LOTUS Database	35616633
Streptomyces nanchangensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Ketal
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

terpene glycoside (CHEBI:29647 )

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	7.45	ChemAxon
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	225.39 m³·mol⁻¹	ChemAxon
Polarizability	96.49 Å³	ChemAxon
Number of Rings	6	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

10128290

KEGG Compound ID

C12047

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953995

PDB ID

Not Available

ChEBI ID

29647

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for nanchangmycin (NP0267116)

MOL for NP0267116 (nanchangmycin)

3D MOL for NP0267116 (nanchangmycin)

3D SDF for NP0267116 (nanchangmycin)

3D-SDF for NP0267116 (nanchangmycin)

PDB for NP0267116 (nanchangmycin)

3D PDB for NP0267116 (nanchangmycin)

SMILES for NP0267116 (nanchangmycin)

INCHI for NP0267116 (nanchangmycin)

Structure for NP0267116 (nanchangmycin)

3D Structure for NP0267116 (nanchangmycin)