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Showing NP-Card for 13-Hydroxysterpuric acid (NP0331378)

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Record Information
Version1.0
Created at2022-12-23 08:13:54 UTC
Updated at2024-04-19 09:39:11 UTC
NP-MRD IDNP0331378
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-Hydroxysterpuric acid
Description(2AS,3aR,5S,7aS)-7a-hydroxy-2a-(hydroxymethyl)-5,7-dimethyl-1H,2H,2aH,3H,3aH,4H,5H,6H,7aH-cyclobuta[f]indene-5-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (2aS,3aR,5S,7aS)-7a-hydroxy-2a-(hydroxymethyl)-5,7-dimethyl-1H,2H,2aH,3H,3aH,4H,5H,6H,7aH-cyclobuta[f]indene-5-carboxylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331378 (13-Hydroxysterpuric acid)


  Mrv1652312232209132D          

 20 22  0  0  1  0            999 V2000
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4675   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5655   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404    1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  6  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
Download

3D MOL for NP0331378 (13-Hydroxysterpuric acid)

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3D SDF for NP0331378 (13-Hydroxysterpuric acid)

  Mrv1652312232209132D          

 20 22  0  0  1  0            999 V2000
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4675   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5655   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404    1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  6  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)CC[C@@]1(CO)C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-9-11-7-13(2,12(17)18)5-10(11)6-14(8-16)3-4-15(9,14)19/h10,16,19H,3-8H2,1-2H3,(H,17,18)/t10-,13-,14-,15-/m0/s1

> <INCHI_KEY>
XAOHJINHOQXUTQ-HJPIBITLSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

$$$$

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3D-SDF for NP0331378 (13-Hydroxysterpuric acid)
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PDB for NP0331378 (13-Hydroxysterpuric acid)
HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.339  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.389  -0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.389   1.800   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.854   1.325   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.069   3.307   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.339   2.016   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.541   0.770   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.809  -1.488   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.898  -2.576   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.809   3.028   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12   13                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    3                                                       
CONECT   12    4                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   17   20                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14    2   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0331378 (13-Hydroxysterpuric acid)
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SMILES for NP0331378 (13-Hydroxysterpuric acid)
[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)CC[C@@]1(CO)C2)C(O)=O
Download
INCHI for NP0331378 (13-Hydroxysterpuric acid)
InChI=1S/C15H22O4/c1-9-11-7-13(2,12(17)18)5-10(11)6-14(8-16)3-4-15(9,14)19/h10,16,19H,3-8H2,1-2H3,(H,17,18)/t10-,13-,14-,15-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2AS,3ar,5S,7as)-7a-hydroxy-2a-(hydroxymethyl)-5,7-dimethyl-1H,2H,2ah,3H,3ah,4H,5H,6H,7ah-cyclobuta[F]indene-5-carboxylateGenerator
Chemical FormulaC15H22O4
Average Mass266.3370 Da
Monoisotopic Mass266.15181 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)CC[C@@]1(CO)C2)C(O)=O
InChI Identifier
InChI=1S/C15H22O4/c1-9-11-7-13(2,12(17)18)5-10(11)6-14(8-16)3-4-15(9,14)19/h10,16,19H,3-8H2,1-2H3,(H,17,18)/t10-,13-,14-,15-/m0/s1
InChI KeyXAOHJINHOQXUTQ-HJPIBITLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 125.78 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500.18 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Sterpuran sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Tertiary alcohol
    • 

  • Cyclobutanol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163094900  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available