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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:30:21 UTC

Update Date

2022-09-22 18:35:04 UTC

HMDB ID

HMDB0341174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Description

methyl 7-(acetyloxy)-3-hydroxy-12-oxocholan-24-oate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on methyl 7-(acetyloxy)-3-hydroxy-12-oxocholan-24-oate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222082D          

 33 36  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2398    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END


  Mrv1652309092222082D          

 33 36  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2398    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341174

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC(C)C1CCC2C3C(CC4CC(O)CCC4(C)C3CC(=O)C12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3

> <INCHI_KEY>
MWUBEKFSCVGPKW-UHFFFAOYSA-N

> <FORMULA>
C27H42O6

> <MOLECULAR_WEIGHT>
462.627

> <EXACT_MASS>
462.298139072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.71333870155542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[9-(acetyloxy)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <JCHEM_LOGP>
3.633041628666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.728307565484045

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339683762717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356978784642266

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
123.88759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[9-(acetyloxy)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <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      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.651  -0.710   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.317  -3.020   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.838  -5.486   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.484   0.557   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.514   1.701   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -15.021   1.381   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -13.038   3.166   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.248  -3.907   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12    9   14   33                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   13                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 7-(acetyloxy)-3-hydroxy-12-oxocholan-24-Oic acid	Generator

Chemical Formula

C₂₇H₄₂O₆

Average Molecular Weight

462.627

Monoisotopic Molecular Weight

462.298139072

IUPAC Name

methyl 4-[9-(acetyloxy)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

Traditional Name

methyl 4-[9-(acetyloxy)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(C)C1CCC2C3C(CC4CC(O)CCC4(C)C3CC(=O)C12C)OC(C)=O

InChI Identifier

InChI=1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3

InChI Key

MWUBEKFSCVGPKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
Steroid ester
3-hydroxysteroid
Oxosteroid
12-oxosteroid
Hydroxysteroid
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.63	ChemAxon
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.89 m³·mol⁻¹	ChemAxon
Polarizability	52.71 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

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3394983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4184049

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]

Showing metabocard for methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (HMDB0341174)

MOL for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

3D MOL for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

3D SDF for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

3D-SDF for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

PDB for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

3D PDB for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

SMILES for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

INCHI for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

Structure for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

3D Structure for HMDB0341174 (methyl (4R)-4-((3R,5S,7R,9S,10S,13R,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate)

Predicted Kovats Retention Indices