NP-MRD: Showing NP-Card for 3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid (NP0316032)

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Record Information

Version

2.0

Created at

2022-09-11 14:58:04 UTC

Updated at

2022-09-11 14:58:04 UTC

NP-MRD ID

NP0316032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid

Description

3-({16-Hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}oxy)-3-oxopropanoic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid is found in Betula nana. 3-({16-Hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}oxy)-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511292D          

 40 44  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1533004261511292D          

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    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 10 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC(O1)C1CCC2(C)C1(C)C(O)CC1C3(C)CCC(OC(=O)CC(O)=O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O7/c1-28(2)21-12-15-31(6)22(30(21,5)14-13-24(28)40-27(37)18-26(35)36)17-23(34)33(8)19(11-16-32(31,33)7)20-9-10-25(39-20)29(3,4)38/h19-25,34,38H,9-18H2,1-8H3,(H,35,36)

> <INCHI_KEY>
IGHWTCFJWYWSDY-UHFFFAOYSA-N

> <FORMULA>
C33H54O7

> <MOLECULAR_WEIGHT>
562.788

> <EXACT_MASS>
562.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.2341570685779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({16-hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3-oxopropanoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.983980604666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.16401539510786

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2945393632214

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9428236476486562

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
151.32890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({16-hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       3.836 -11.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.886  -9.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.425  -9.796   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.346  -9.696   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.720  -7.261   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.210  -7.342   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.725  -1.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.341  -6.603   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   28                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   15   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   10   13   33                                             
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
3-({16-hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxy)-3-oxopropanoate	Generator
3-({16-hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3-oxopropanoate	Generator

Chemical Formula

C₃₃H₅₄O₇

Average Mass

562.7880 Da

Monoisotopic Mass

562.38695 Da

IUPAC Name

3-({16-hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3-oxopropanoic acid

Traditional Name

3-({16-hydroxy-14-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CCC(O1)C1CCC2(C)C1(C)C(O)CC1C3(C)CCC(OC(=O)CC(O)=O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C33H54O7/c1-28(2)21-12-15-31(6)22(30(21,5)14-13-24(28)40-27(37)18-26(35)36)17-23(34)33(8)19(11-16-32(31,33)7)20-9-10-25(39-20)29(3,4)38/h19-25,34,38H,9-18H2,1-8H3,(H,35,36)

InChI Key

IGHWTCFJWYWSDY-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
Betula nana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
12-hydroxysteroid
Hydroxysteroid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	5.3	ALOGPS
logP	4.98	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.33 m³·mol⁻¹	ChemAxon
Polarizability	65.23 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid (NP0316032)

MOL for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D MOL for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D SDF for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D-SDF for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

PDB for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D PDB for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

SMILES for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

INCHI for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

Structure for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D Structure for NP0316032 (3-({11-hydroxy-1-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)