NP-MRD: Showing NP-Card for [(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid (NP0249444)

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Record Information

Version

1.0

Created at

2022-09-07 12:00:14 UTC

Updated at

2022-09-07 12:00:14 UTC

NP-MRD ID

NP0249444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid

Description

Ambruticin VS-3 belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid is found in Sorangium cellulosum. It was first documented in 2008 (PMID: 18297273). Based on a literature review very few articles have been published on Ambruticin VS-3 (PMID: 33149152).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214002D          

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M  END

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M  END


  Mrv1652309072214002D          

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    4.6993   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 14 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1O[C@H](CC=C1C)C(\C)=C\[C@H](C)\C=C\[C@H]1[C@@H](C)[C@@H]1\C=C\[C@@H]1O[C@H](CC(O)=O)C[C@@H]([C@H]1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO5/c1-8-26-19(3)10-13-27(36-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-30(34)25(31(6)7)16-22(35-28)17-29(32)33/h9-12,14-15,18,21-28,30,34H,8,13,16-17H2,1-7H3,(H,32,33)/b11-9+,14-12+,20-15+/t18-,21-,22+,23+,24+,25+,26-,27-,28+,30-/m1/s1

> <INCHI_KEY>
KLTHMLORYIRDPP-COTDPOAQSA-N

> <FORMULA>
C30H47NO5

> <MOLECULAR_WEIGHT>
501.708

> <EXACT_MASS>
501.345423617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.60783090553957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,4S,5R,6S)-4-(dimethylamino)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid

> <JCHEM_LOGP>
1.8020809231731671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.539102900100978

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.092232836100999

> <JCHEM_PKA_STRONGEST_BASIC>
9.399086308369936

> <JCHEM_POLAR_SURFACE_AREA>
79.23000000000002

> <JCHEM_REFRACTIVITY>
147.56019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5R,6S)-4-(dimethylamino)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.771  -6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.438  -6.724   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.772  -5.954   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.106  -6.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.439  -5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.773  -6.724   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.107  -5.954   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.773  -8.264   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.106  -8.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.772  -9.034   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.772 -10.574   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.438 -11.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.106 -11.344   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.438  -8.264   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.105  -9.034   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564  -6.724   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   17   30                                                  
CONECT   30   29                                                            
CONECT   31   14   13   32                                                  
CONECT   32   31                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇NO₅

Average Mass

501.7080 Da

Monoisotopic Mass

501.34542 Da

IUPAC Name

2-[(2S,4S,5R,6S)-4-(dimethylamino)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid

Traditional Name

[(2S,4S,5R,6S)-4-(dimethylamino)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@H]1O[C@H](CC=C1C)C(\C)=C\[C@H](C)\C=C\[C@H]1[C@@H](C)[C@@H]1\C=C\[C@@H]1O[C@H](CC(O)=O)C[C@@H]([C@H]1O)N(C)C

InChI Identifier

InChI=1S/C30H47NO5/c1-8-26-19(3)10-13-27(36-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-30(34)25(31(6)7)16-22(35-28)17-29(32)33/h9-12,14-15,18,21-28,30,34H,8,13,16-17H2,1-7H3,(H,32,33)/b11-9+,14-12+,20-15+/t18-,21-,22+,23+,24+,25+,26-,27-,28+,30-/m1/s1

InChI Key

KLTHMLORYIRDPP-COTDPOAQSA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Monosaccharide
Oxane
Pyran
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Amine
Alcohol
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	1.8	ChemAxon
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.56 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

10150312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11976965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marcos-Torres FJ, Volz C, Muller R: An ambruticin-sensing complex modulates Myxococcus xanthus development and mediates myxobacterial interspecies communication. Nat Commun. 2020 Nov 4;11(1):5563. doi: 10.1038/s41467-020-19384-7. [PubMed:33149152 ]
Wesolowski J, Hassan RY, Hodde S, Bardroff C, Bilitewski U: Sensing of oxygen in microtiter plates: a novel tool for screening drugs against pathogenic yeasts. Anal Bioanal Chem. 2008 Jul;391(5):1731-7. doi: 10.1007/s00216-008-1947-6. Epub 2008 Feb 24. [PubMed:18297273 ]
LOTUS database [Link]

Showing NP-Card for [(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid (NP0249444)

MOL for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

3D MOL for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

3D SDF for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

3D-SDF for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

PDB for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

3D PDB for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

SMILES for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

INCHI for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

Structure for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)

3D Structure for NP0249444 ([(2s,4s,5r,6s)-4-(dimethylamino)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid)