NP-MRD: Showing NP-Card for 12β,15β,25,28-Tetrahydroxy-ergone (NP0332646)

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Record Information

Version

2.0

Created at

2024-03-15 14:33:17 UTC

Updated at

2024-11-01 01:36:15 UTC

NP-MRD ID

NP0332646

Natural Product DOI

https://doi.org/10.57994/1906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12β,15β,25,28-Tetrahydroxy-ergone

Description

12β,15β,25,28-Tetrahydroxy-ergone belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on 12β,15β,25,28-Tetrahydroxy-ergone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152414332D          

 34 37  0  0  1  0            999 V2000
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  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
    4.9853   -1.5952    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
    7.9534   -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  1  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  1  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  1  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
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -2.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   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
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 20 32  1  6  0  0  0
 20 33  1  0  0  0  0
  2 33  1  0  0  0  0
  9 34  2  0  0  0  0
M  END


  Mrv2104 03152414332D          

 34 37  0  0  1  0            999 V2000
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  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
    4.9853   -1.5952    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
    7.9534   -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  1  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  1  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  1  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
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -2.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   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
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 20 32  1  6  0  0  0
 20 33  1  0  0  0  0
  2 33  1  0  0  0  0
  9 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)C3C[C@@H](O)[C@]12C)[C@H](C)\C=C\[C@H](CO)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O5/c1-16(6-7-18(15-29)26(2,3)33)21-13-23(31)25-20-9-8-17-12-19(30)10-11-27(17,4)22(20)14-24(32)28(21,25)5/h6-9,12,16,18,21-24,29,31-33H,10-11,13-15H2,1-5H3/b7-6+/t16-,18-,21-,22?,23-,24-,27+,28+/m1/s1

> <INCHI_KEY>
XJROYMDLDCJXJR-FQVNKTTPSA-N

> <FORMULA>
C28H40O5

> <MOLECULAR_WEIGHT>
456.623

> <EXACT_MASS>
456.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28973579034263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,9aR,11R,11aR)-3,11-dihydroxy-1-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
1.544168476999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.645049815734133

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.166957041806917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.648277934698947

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
133.5503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,9aR,11R,11aR)-3,11-dihydroxy-1-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-24         0                                  
HETATM    1  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.571  -2.589   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.955  -2.378   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.010  -4.286   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.421  -6.176   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       5.299  -3.168   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
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   32   33                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   20                                                            
CONECT   33   20    2                                                       
CONECT   34    9                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₅

Average Mass

456.6230 Da

Monoisotopic Mass

456.28757 Da

IUPAC Name

(1R,3R,9aR,11R,11aR)-3,11-dihydroxy-1-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Traditional Name

(1R,3R,9aR,11R,11aR)-3,11-dihydroxy-1-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)C3C[C@@H](O)[C@]12C)[C@H](C)\C=C\[C@H](CO)C(C)(C)O

InChI Identifier

InChI=1S/C28H40O5/c1-16(6-7-18(15-29)26(2,3)33)21-13-23(31)25-20-9-8-17-12-19(30)10-11-27(17,4)22(20)14-24(32)28(21,25)5/h6-9,12,16,18,21-24,29,31-33H,10-11,13-15H2,1-5H3/b7-6+/t16-,18-,21-,22?,23-,24-,27+,28+/m1/s1

InChI Key

XJROYMDLDCJXJR-FQVNKTTPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	czb360@126.com	Hainan University	zhongbin cheng	2024-03-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	czb360@126.com	Hainan University	zhongbin cheng	2024-03-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	czb360@126.com	Hainan University	zhongbin cheng	2024-03-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	czb360@126.com	Hainan University	zhongbin cheng	2024-03-15	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	czb360@126.com	Hainan University	zhongbin cheng	2024-03-15	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	czb360@126.com	Hainan University	zhongbin cheng	2024-03-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
terreus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergosterol-skeleton
25-hydroxysteroid
12-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
15-hydroxysteroid
12-hydroxysteroid
3-oxosteroid
Fatty alcohol
Cyclohexenone
Fatty acyl
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	1.54	ChemAxon
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.55 m³·mol⁻¹	ChemAxon
Polarizability	52.29 Å³	ChemAxon
Number of Rings	4	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

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

Not Available

Showing NP-Card for 12β,15β,25,28-Tetrahydroxy-ergone (NP0332646)

MOL for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

3D MOL for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

3D SDF for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

3D-SDF for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

PDB for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

3D PDB for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

SMILES for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

INCHI for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

Structure for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)

3D Structure for NP0332646 (12β,15β,25,28-Tetrahydroxy-ergone)