NP-MRD: Showing NP-Card for (s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid (NP0282453)

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Record Information

Version

1.0

Created at

2022-09-09 09:17:23 UTC

Updated at

2022-09-09 09:17:23 UTC

NP-MRD ID

NP0282453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid

Description

Squarrofuric acid, also known as squarrofate, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid is found in Thalictrum squarrosum. It was first documented in 2022 (PMID: 36113962). Based on a literature review a significant number of articles have been published on Squarrofuric acid (PMID: 36113854) (PMID: 36113832) (PMID: 36113821) (PMID: 36113819).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092211172D          

 35 39  0  0  1  0            999 V2000
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    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11  7  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  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  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  6  0  0  0
  6 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC(O1)[C@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-26(2)13-11-21(35-26)24(25(33)34)20-10-16-29(5)19-7-8-22-27(3,18(19)9-15-30(20,29)6)14-12-23(32)28(22,4)17-31/h9,19-24,31-32H,7-8,10-17H2,1-6H3,(H,33,34)/t19-,20-,21?,22-,23+,24+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
QCEGJTWSUGYWJR-ZZCJLGCQSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.609415172303585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(5,5-dimethyloxolan-2-yl)-2-[(2S,5S,6S,7R,10S,11S,14R,15R)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]acetic acid

> <JCHEM_LOGP>
4.2706419076666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485032460934004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661497990654168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856765172931164

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
137.2688

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(5,5-dimethyloxolan-2-yl)[(2S,5S,6S,7R,10S,11S,14R,15R)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.920  -2.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.381  -2.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.492  -4.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.592  -1.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.206  -0.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.507   0.274   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.811  -7.159   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.865  -2.931   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   33                                             
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   20   16   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   11   14   34                                             
CONECT   34   33                                                            
CONECT   35    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Squarrofate	Generator
Squarrofic acid	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2S)-2-(5,5-dimethyloxolan-2-yl)-2-[(2S,5S,6S,7R,10S,11S,14R,15R)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]acetic acid

Traditional Name

(S)-(5,5-dimethyloxolan-2-yl)[(2S,5S,6S,7R,10S,11S,14R,15R)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(O1)[C@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-26(2)13-11-21(35-26)24(25(33)34)20-10-16-29(5)19-7-8-22-27(3,18(19)9-15-30(20,29)6)14-12-23(32)28(22,4)17-31/h9,19-24,31-32H,7-8,10-17H2,1-6H3,(H,33,34)/t19-,20-,21?,22-,23+,24+,27-,28-,29+,30-/m1/s1

InChI Key

QCEGJTWSUGYWJR-ZZCJLGCQSA-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
Thalictrum squarrosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
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	4.27	ChemAxon
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.27 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

68026635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101281203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Truchetet ME, Drumez E, Barnetche T, Martin C, Devaux M, Goulenok T, Maria A, Schmidt J, Abdallah NA, Melki I, Hachulla E, Richez C: Outcome of COVID-19 in patients with rheumatic and inflammatory diseases treated with mycophenolic acid: data from the French RMD COVID-19 cohort. RMD Open. 2022 Sep;8(2). pii: rmdopen-2022-002476. doi: 10.1136/rmdopen-2022-002476. [PubMed:36113962 ]
Tong KP, Intine R, Wu S: Vitamin C and the management of diabetic foot ulcers: a literature review. J Wound Care. 2022 Sep 1;31(Sup9):S33-S44. doi: 10.12968/jowc.2022.31.Sup9.S33. [PubMed:36113854 ]
Traczyk G, Swiatkowska A, Hromada-Judycka A, Janikiewicz J, Kwiatkowska K: An intact zinc finger motif of the C1B domain is critical for stability and activity of diacylglycerol kinase-epsilon. Int J Biochem Cell Biol. 2022 Sep 13;152:106295. doi: 10.1016/j.biocel.2022.106295. [PubMed:36113832 ]
Cai Y, Zhai L, Wu K, Li Z, Gu Z, Wang Y, Cui X, Zhou T, Ruan R, Liu T, Liu Y, Zhang Q: Mechanisms of promotion in the heterotrophic growth of Chlorella vulgaris by the combination of sodium acetate and hydrolysate of broken rice. Bioresour Technol. 2022 Sep 14;364:127965. doi: 10.1016/j.biortech.2022.127965. [PubMed:36113821 ]
Sun J, Wang G, Liu H, Zhang Y, Sun H, Dai X: Influence of thermally activated peroxodisulfate pretreatment on gaseous emission, dissolved organic matter and maturity evolution during spiramycin fermentation residue composting. Bioresour Technol. 2022 Nov;363:127964. doi: 10.1016/j.biortech.2022.127964. Epub 2022 Sep 13. [PubMed:36113819 ]
LOTUS database [Link]

Showing NP-Card for (s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid (NP0282453)

MOL for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

3D MOL for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

3D SDF for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

3D-SDF for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

PDB for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

3D PDB for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

SMILES for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

INCHI for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

Structure for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)

3D Structure for NP0282453 ((s)-[(1r,3as,3bs,5ar,6s,7s,9as,11ar)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl](5,5-dimethyloxolan-2-yl)acetic acid)