NP-MRD: Showing NP-Card for 4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one (NP0259487)

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Record Information

Version

2.0

Created at

2022-09-08 01:22:38 UTC

Updated at

2022-09-08 01:22:38 UTC

NP-MRD ID

NP0259487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one

Description

119459-76-6, Also known as ghalakinoside, belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one is found in Pergularia tomentosa. Based on a literature review very few articles have been published on 119459-76-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203222D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082203222D          

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   12.1129   -4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535   -4.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5748   -5.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3555   -5.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1727   -5.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515   -4.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7707   -4.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1494   -4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474   -4.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5880   -4.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093   -5.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -3.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -5.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1844   -5.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -6.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -7.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -6.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
  7 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12[C@H](CCC1(O)[C@@H]1CC[C@H]3C[C@@H]4O[C@@]5(O)[C@@H](O)C[C@@H](CO)O[C@H]5OC4C[C@]3(CO)[C@H]1C[C@H]2O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)39-25-29(36,40-20)23(33)8-16(11-30)38-25/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15-,16-,17+,18+,19-,20-,21?,22+,23-,25-,26-,27+,28?,29-/m0/s1

> <INCHI_KEY>
PKXHXJCYJPHQNB-WKCCLVTPSA-N

> <FORMULA>
C29H42O11

> <MOLECULAR_WEIGHT>
566.644

> <EXACT_MASS>
566.272712172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.8223238512723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,3S,5S,6S,8S,10S,14R,15S,17R,18S,19R,23R)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-19-yl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-0.6276526776666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.461754878009376

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.148987294492036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7604253534439307

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
137.56569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,3S,5S,6S,8S,10S,14R,15S,17R,18S,19R,23R)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-19-yl]-5H-furan-2-one

> <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       9.636 -10.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.090  -9.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.250 -10.206   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.952 -11.717   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.707  -9.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.005  -8.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.845  -7.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.142  -5.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.600  -5.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.759  -6.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.217  -5.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.377  -6.704   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.834  -6.206   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.994  -7.220   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.291  -5.709   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.451  -6.722   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.749  -5.211   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.611  -7.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.313  -9.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.473 -10.259   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.930  -9.761   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.856  -9.744   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.696  -8.731   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.239  -9.228   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.079  -8.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.622  -8.713   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.462  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.164  -9.211   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.324 -10.224   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.387  -7.682   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.525  -6.148   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.042  -6.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.914  -7.980   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.561  -9.377   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.811 -10.722   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.458 -12.119   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.329 -13.167   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.513 -14.696   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.984 -12.417   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.282 -10.906   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30   34                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   23                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   12   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   10    6   28                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    7    2   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Value	Source
Ghalakinoside	MeSH

Chemical Formula

C₂₉H₄₂O₁₁

Average Mass

566.6440 Da

Monoisotopic Mass

566.27271 Da

IUPAC Name

4-[(1S,3S,5S,6S,8S,10S,14R,15S,17R,18S,19R,23R)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-19-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]12[C@H](CCC1(O)[C@@H]1CC[C@H]3C[C@@H]4O[C@@]5(O)[C@@H](O)C[C@@H](CO)O[C@H]5OC4C[C@]3(CO)[C@H]1C[C@H]2O)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)39-25-29(36,40-20)23(33)8-16(11-30)38-25/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15-,16-,17+,18+,19-,20-,21?,22+,23-,25-,26-,27+,28?,29-/m0/s1

InChI Key

PKXHXJCYJPHQNB-WKCCLVTPSA-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
Pergularia tomentosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cardanolide-skeleton
Steroid lactone
19-hydroxysteroid
Diterpenoid
Diterpene lactone
Hydroxysteroid
14-hydroxysteroid
12-hydroxysteroid
Steroid
Oxane
2-furanone
Para-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.63	ChemAxon
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.57 m³·mol⁻¹	ChemAxon
Polarizability	59.82 Å³	ChemAxon
Number of Rings	7	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

C00041540

Chemspider ID

140297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one (NP0259487)

MOL for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

3D MOL for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

3D SDF for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

3D-SDF for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

PDB for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

3D PDB for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

SMILES for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

INCHI for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

Structure for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)

3D Structure for NP0259487 (4-[(1s,3s,5s,6s,8s,10s,14r,15s,17r,18s,19r,23r)-5,6,17,22-tetrahydroxy-8,14-bis(hydroxymethyl)-18-methyl-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one)