NP-MRD: Showing NP-Card for 9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione (NP0219220)

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Record Information

Version

2.0

Created at

2022-09-05 20:08:44 UTC

Updated at

2022-09-05 20:08:44 UTC

NP-MRD ID

NP0219220

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione

Description

9,16,21,22-Tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]Heptacosa-1(27),5,25-triene-4,24-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione is found in Chloranthus multistachys. 9,16,21,22-Tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]Heptacosa-1(27),5,25-triene-4,24-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506062D          

 40 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171506062D          

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    1.8649   -2.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -3.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -3.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
  9 28  1  0  0  0  0
 21 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2C3=C4C(O)(CC5C6(C)C7CC7C(O)(CO)C6CC6=C(CO)C(=O)OC356)C3CC3C4(C)C(O)C2(O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O10/c1-10-19-20-21-26(3,24(35)30(19,38)40-22(10)33)14-5-15(14)27(21,36)7-18-25(2)13-4-16(13)28(37,9-32)17(25)6-12-11(8-31)23(34)39-29(12,18)20/h13-18,24,31-32,35-38H,4-9H2,1-3H3

> <INCHI_KEY>
XWYMYIIZOMUYJL-UHFFFAOYSA-N

> <FORMULA>
C30H34O10

> <MOLECULAR_WEIGHT>
554.592

> <EXACT_MASS>
554.215197295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.70564734233546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-1.492609511333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.123365707887857

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280843193726092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8609403078083435

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
136.1364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.943  -5.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.000  -4.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.429  -3.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.887  -2.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.929  -0.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.315  -0.293   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.624   0.519   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.589  -1.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.476  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.750  -3.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.022  -2.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.245  -3.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.784  -3.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.057  -4.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.063  -5.678   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.335  -7.035   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.336  -6.543   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.224  -8.079   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.637  -5.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.250  -5.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.977  -4.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.481  -5.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.899  -6.694   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.843  -7.910   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.670  -3.959   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.134  -3.846   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.664  -2.783   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.090  -3.365   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.106   1.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.585   2.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.591   1.506   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.655  -0.097   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.609   1.033   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.268  -0.768   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.005   0.098   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.156  -2.303   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.202  -1.576   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.061  -3.247   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.460  -4.696   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.405  -5.970   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8   29                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12   19                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16   17   19                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   15   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    4    9   21                                             
CONECT   29    6   30   31                                                  
CONECT   30   29   31                                                       
CONECT   31   30   29   32                                                  
CONECT   32   31    5   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₁₀

Average Mass

554.5920 Da

Monoisotopic Mass

554.21520 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C2C3=C4C(O)(CC5C6(C)C7CC7C(O)(CO)C6CC6=C(CO)C(=O)OC356)C3CC3C4(C)C(O)C2(O)OC1=O

InChI Identifier

InChI=1S/C30H34O10/c1-10-19-20-21-26(3,24(35)30(19,38)40-22(10)33)14-5-15(14)27(21,36)7-18-25(2)13-4-16(13)28(37,9-32)17(25)6-12-11(8-31)23(34)39-29(12,18)20/h13-18,24,31-32,35-38H,4-9H2,1-3H3

InChI Key

XWYMYIIZOMUYJL-UHFFFAOYSA-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
Chloranthus multistachys	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthofuran
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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	0.12	ALOGPS
logP	-1.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.14 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	9	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

75216092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione (NP0219220)

MOL for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

3D MOL for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

3D SDF for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

3D-SDF for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

PDB for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

3D PDB for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

SMILES for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

INCHI for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

Structure for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)

3D Structure for NP0219220 (9,16,21,22-tetrahydroxy-5,9-bis(hydroxymethyl)-13,20,25-trimethyl-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-triene-4,24-dione)