NP-MRD: Showing NP-Card for (2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid (NP0186209)

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Record Information

Version

2.0

Created at

2022-09-04 01:57:35 UTC

Updated at

2022-09-04 01:57:35 UTC

NP-MRD ID

NP0186209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

Description

3A,7a,12a-Trihydroxy-5b-cholestanoic acid belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 3A,7a,12a-Trihydroxy-5b-cholestanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3A,7a,12a-Trihydroxy-5b-cholestanoic acid is a potentially toxic compound. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. 3Alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid is a bile acid. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids have potent toxic properties (e.G., Membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. (2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid is found in Alligator mississippiensis. Bile acids are steroid acids found predominantly in bile of mammals.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HMDB03873.mol
  Mrv0541 02231219482D          

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M  END

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M  END

HMDB03873.mol
  Mrv0541 02231219482D          

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   -0.8479    0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -2.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -2.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    2.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8369    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    3.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    3.0188    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 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
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  6  0  0  0
 13 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  8 27  1  6  0  0  0
  2 28  1  6  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0186209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
CNWPIIOQKZNXBB-WBYPBBSPSA-N

> <FORMULA>
C27H46O5

> <MOLECULAR_WEIGHT>
450.6511

> <EXACT_MASS>
450.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.20501276662598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.9146180650000013

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618758291832509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944064032502225

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
124.56579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03873.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.917  -3.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.917  -4.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.584  -5.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.250  -4.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.250  -3.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.584  -2.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.916  -5.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.583  -4.814   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.583  -3.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.916  -2.504   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.249  -2.504   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.249  -0.964   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.583  -0.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.916  -0.964   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.216  -2.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.121  -1.734   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.216  -0.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.250  -1.734   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.250  -6.354   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.583  -1.734   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -0.088   0.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.691   0.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.603   2.065   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.583   1.346   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -2.916  -4.044   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.249  -4.044   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      -0.403  -5.804   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.251  -5.584   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.198   1.297   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.674   2.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.180   3.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.656   4.546   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.162   4.866   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.561   6.354   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.251   3.777   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.567   5.635   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   19                                             
CONECT    5    4    6   10   18                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   26                                             
CONECT   12   11   13   17   21                                             
CONECT   13   12   14   24                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   22                                                  
CONECT   18    5                                                            
CONECT   19    4                                                            
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   17   23   29                                                  
CONECT   23   22                                                            
CONECT   24   13                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27    8                                                            
CONECT   28    2                                                            
CONECT   29   22   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-Oic acid	ChEBI
(3a,5b,7a,12a,25R)-3,7,12-Trihydroxycholestan-26-Oate	Generator
(3a,5b,7a,12a,25R)-3,7,12-Trihydroxycholestan-26-Oic acid	Generator
(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-Oate	Generator
(3Α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-Oate	Generator
(3Α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-Oic acid	Generator
3a,7a,12a-Trihydroxy-5b-cholestanoate	Generator
(25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-Oate	HMDB
(25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-Oic acid	HMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestanate	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid	HMDB

Chemical Formula

C₂₇H₄₆O₅

Average Mass

450.6511 Da

Monoisotopic Mass

450.33452 Da

IUPAC Name

(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

Traditional Name

(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChI Key

CNWPIIOQKZNXBB-WBYPBBSPSA-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
Alligator mississippiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

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	3.12	ALOGPS
logP	3.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.57 m³·mol⁻¹	ChemAxon
Polarizability	53.21 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0003873

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023241

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

23657849

PDB ID

Not Available

ChEBI ID

48043

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid (NP0186209)

MOL for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

3D MOL for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

3D SDF for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

3D-SDF for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

PDB for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

3D PDB for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

SMILES for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

INCHI for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

Structure for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)

3D Structure for NP0186209 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid)