NP-MRD: Showing NP-Card for (1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid (NP0296127)

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Record Information

Version

2.0

Created at

2022-09-10 05:31:35 UTC

Updated at

2022-09-10 05:31:35 UTC

NP-MRD ID

NP0296127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

Description

Sordarin C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid is found in Xylotumulus gibbisporus. (1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid was first documented in 2022 (PMID: 35701881). Based on a literature review very few articles have been published on Sordarin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207312D          

 36 40  0  0  1  0            999 V2000
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    0.6460   -4.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8948   -2.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6946   -2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5440   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102207312D          

 36 40  0  0  1  0            999 V2000
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    1.0537    0.8377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4899    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.2922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5045   -3.4947    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  6  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
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  6  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 19 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0296127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C[C@@H]2C=C(C(C)CO)[C@@]34C(O)=O)C=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O9/c1-13-5-6-18-17(13)9-26(12-35-23-21(31)20(30)22(34-4)15(3)36-23)16-7-19(14(2)10-28)27(26,24(32)33)25(18,8-16)11-29/h7,11,13-18,20-23,28,30-31H,5-6,8-10,12H2,1-4H3,(H,32,33)/t13-,14?,15-,16+,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1

> <INCHI_KEY>
UQEYNRBTJQXZJF-TVMNKQFUSA-N

> <FORMULA>
C27H40O9

> <MOLECULAR_WEIGHT>
508.608

> <EXACT_MASS>
508.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.18100800846478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5R,8R,9S,11R)-2-({[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_LOGP>
0.7475790846666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.27887451539525

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.113487397387967

> <JCHEM_PKA_STRONGEST_BASIC>
-1.632261460374834

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
128.3703

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,8R,9S,11R)-2-({[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <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      -0.287  -9.109   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.206  -8.731   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.625  -7.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.118  -6.871   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.192  -7.975   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.537  -5.389   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.030  -5.011   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.463  -4.285   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.882  -2.804   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.808  -1.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.227  -0.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.577  -1.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.817  -0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.356  -0.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.207  -1.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.894   1.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.687   2.147   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.404   1.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.783   0.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.211   2.359   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.707   2.727   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.785  -0.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.525  -0.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.341   0.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.618   2.161   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.257   3.658   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.372   4.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.221   4.093   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.336   3.031   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.967   1.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.781   2.871   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.261   3.297   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.056   4.230   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.970  -4.663   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.551  -6.145   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.942  -6.523   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23   30                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   22   30                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   11   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   19   11   31                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    8   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₉

Average Mass

508.6080 Da

Monoisotopic Mass

508.26723 Da

IUPAC Name

(1R,2S,4R,5R,8R,9S,11R)-2-({[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C[C@@H]2C=C(C(C)CO)[C@@]34C(O)=O)C=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H40O9/c1-13-5-6-18-17(13)9-26(12-35-23-21(31)20(30)22(34-4)15(3)36-23)16-7-19(14(2)10-28)27(26,24(32)33)25(18,8-16)11-29/h7,11,13-18,20-23,28,30-31H,5-6,8-10,12H2,1-4H3,(H,32,33)/t13-,14?,15-,16+,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1

InChI Key

UQEYNRBTJQXZJF-TVMNKQFUSA-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
Xylotumulus gibbisporus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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
logP	0.75	ChemAxon
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.37 m³·mol⁻¹	ChemAxon
Polarizability	54.18 Å³	ChemAxon
Number of Rings	5	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

78441371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu SH, Sun JL, Hu YL, Zhang L, Zhang X, Yan ZY, Guo X, Guo ZK, Jiao RH, Zhang B, Tan RX, Ge HM: Biosynthesis of Sordarin Revealing a Diels-Alderase for the Formation of the Norbornene Skeleton. Angew Chem Int Ed Engl. 2022 Aug 15;61(33):e202205577. doi: 10.1002/anie.202205577. Epub 2022 Jul 7. [PubMed:35701881 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid (NP0296127)

MOL for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D MOL for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D SDF for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D-SDF for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

PDB for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D PDB for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

SMILES for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

INCHI for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

Structure for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D Structure for NP0296127 ((1r,2s,4r,5r,8r,9s,11r)-2-({[(2r,3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-13-(1-hydroxypropan-2-yl)-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)