NP-MRD: Showing NP-Card for (1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde (NP0291204)

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Record Information

Version

1.0

Created at

2022-09-09 22:12:30 UTC

Updated at

2022-09-09 22:12:30 UTC

NP-MRD ID

NP0291204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde

Description

(1S,3R,5S,7R,9S,10S,12R,14R,18R,19R,21R,22S)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosane-14-carbaldehyde belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. (1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde is found in Gomphocarpus sinaicus. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (1S,3R,5S,7R,9S,10S,12R,14R,18R,19R,21R,22S)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosane-14-carbaldehyde (PMID: 36115691) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200122D          

 39 45  0  0  1  0            999 V2000
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  2 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102200122D          

 39 45  0  0  1  0            999 V2000
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    4.5911   -3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -4.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4556   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -3.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4332   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -5.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8721   -6.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -4.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9791   -5.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -5.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -5.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9301   -5.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -5.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5281   -5.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -5.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8739   -5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  6  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CCC5C4CC[C@]4(C)[C@H](C[C@@H](O)[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17?,18?,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
ZABRUXSLNOYHLJ-XZKPUXEZSA-N

> <FORMULA>
C29H40O10

> <MOLECULAR_WEIGHT>
548.629

> <EXACT_MASS>
548.262147488

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.89044807090103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,7R,9S,10S,12R,14R,18R,19R,21R,22S)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-14-carbaldehyde

> <JCHEM_LOGP>
0.8890122523333339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.461950919578298

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.148135106200819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2554810870805104

> <JCHEM_POLAR_SURFACE_AREA>
151.97999999999996

> <JCHEM_REFRACTIVITY>
134.8851

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,7R,9S,10S,12R,14R,18R,19R,21R,22S)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-14-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.248  -9.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.791  -8.968   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.493  -7.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.036  -6.959   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.739  -5.448   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.124  -7.972   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.421  -6.461   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.581  -7.474   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.741  -8.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.198  -7.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.358  -9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.655  -7.492   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.496  -6.479   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.815  -8.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.113  -6.994   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.570  -6.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.730  -7.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.184  -6.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.259  -7.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.009  -5.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.361  -4.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.490  -3.536   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.306  -2.007   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.835  -4.286   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.538  -5.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.906  -8.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.777  -9.771   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.961 -11.300   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.432  -9.021   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.294 -10.555   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.975  -9.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.677 -11.029   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.220 -11.527   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.060 -10.514   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.603 -11.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.443  -9.999   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.986 -10.496   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.174  -9.483   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.631  -9.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   38                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14   34                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   17   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   14   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   11   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35    9   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37    6   39                                                  
CONECT   39   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₀

Average Mass

548.6290 Da

Monoisotopic Mass

548.26215 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CCC5C4CC[C@]4(C)[C@H](C[C@@H](O)[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

InChI Identifier

InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17?,18?,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m1/s1

InChI Key

ZABRUXSLNOYHLJ-XZKPUXEZSA-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
Gomphocarpus sinaicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
19-oxosteroid
Oxosteroid
Hydroxysteroid
15-hydroxysteroid
14-hydroxysteroid
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
Organooxygen compound
Carbonyl group
Aldehyde
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

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

15118543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosokawa K, Nakao S: Somatic mutations and clonal expansions in paroxysmal nocturnal hemoglobinuria. Semin Hematol. 2022 Jul;59(3):143-149. doi: 10.1053/j.seminhematol.2022.08.004. Epub 2022 Aug 22. [PubMed:36115691 ]
eBioMedicine: The dynamics of the immune system and gut in the pathophysiology of multiple sclerosis. EBioMedicine. 2022 Sep;83:104273. doi: 10.1016/j.ebiom.2022.104273. [PubMed:36115695 ]
Lundgren S, Keranen M, Wartiovaara-Kautto U, Myllymaki M: Somatic compensation of inherited bone marrow failure. Semin Hematol. 2022 Jul;59(3):167-173. doi: 10.1053/j.seminhematol.2022.07.002. Epub 2022 Aug 3. [PubMed:36115694 ]
Alcedo PE, Gutierrez-Rodrigues F, Patel BA: Somatic mutations in VEXAS Syndrome and Erdheim-Chester disease: Inflammatory myeloid diseases. Semin Hematol. 2022 Jul;59(3):156-166. doi: 10.1053/j.seminhematol.2022.07.003. Epub 2022 Aug 3. [PubMed:36115693 ]
Todisco G, Moura PL, Hellstrom-Lindberg E: Clinical manifestations of clonal hematopoiesis: What has SF3B1-mutant MDS taught us? Semin Hematol. 2022 Jul;59(3):150-155. doi: 10.1053/j.seminhematol.2022.08.002. Epub 2022 Aug 11. [PubMed:36115692 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde (NP0291204)

MOL for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

3D MOL for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

3D SDF for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

3D-SDF for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

PDB for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

3D PDB for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

SMILES for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

INCHI for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

Structure for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)

3D Structure for NP0291204 ((1s,3r,5s,7r,9s,10s,12r,14r,18r,19r,21r,22s)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-14-carbaldehyde)