Np mrd loader

Showing NP-Card for Sclerolactone A (NP0351708)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2025-10-20 16:45:25 UTC
Updated at2025-11-24 23:35:09 UTC
NP-MRD IDNP0351708
Natural Product DOIhttps://doi.org/10.57994/4776
Secondary Accession NumbersNone
Natural Product Identification
Common NameSclerolactone A
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351708 (Sclerolactone A)


  Mrv2104 04262309572D          

 21 21  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  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
  8 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
Download

3D MOL for NP0351708 (Sclerolactone A)

Download
3D SDF for NP0351708 (Sclerolactone A)

  Mrv2104 04262309572D          

 21 21  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  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
  8 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)\C=C(/C)CC[C@H](O)CC1=CC(O)=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-5-11(2)8-12(3)6-7-14(18)9-15-10-16(19)13(4)17(20)21-15/h8,10-11,14,18-19H,5-7,9H2,1-4H3/b12-8+/t11-,14-/m0/s1

> <INCHI_KEY>
YKSIDAXWAMEALV-QSMMMUJJSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.391

> <EXACT_MASS>
294.183109317

$$$$

Download
3D-SDF for NP0351708 (Sclerolactone A)
Download
PDB for NP0351708 (Sclerolactone A)
HEADER    PROTEIN                                 26-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-23         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

Download
3D PDB for NP0351708 (Sclerolactone A)
Download
SMILES for NP0351708 (Sclerolactone A)
CC[C@H](C)\C=C(/C)CC[C@H](O)CC1=CC(O)=C(C)C(=O)O1
Download
INCHI for NP0351708 (Sclerolactone A)
InChI=1S/C17H26O4/c1-5-11(2)8-12(3)6-7-14(18)9-15-10-16(19)13(4)17(20)21-15/h8,10-11,14,18-19H,5-7,9H2,1-4H3/b12-8+/t11-,14-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC17H26O4
Average Mass294.3910 Da
Monoisotopic Mass294.18311 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC[C@H](C)\C=C(/C)CC[C@H](O)CC1=CC(O)=C(C)C(=O)O1
InChI Identifier
InChI=1S/C17H26O4/c1-5-11(2)8-12(3)6-7-14(18)9-15-10-16(19)13(4)17(20)21-15/h8,10-11,14,18-19H,5-7,9H2,1-4H3/b12-8+/t11-,14-/m0/s1
InChI KeyYKSIDAXWAMEALV-QSMMMUJJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 100.0, CD3OD, simulated)jmb@mail.nsysu.edu.twNational Sun Yat-sen University, TaiwanYuan-Bin Cheng2025-10-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Penicillium sclerotiorum
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
External LinksNot Available
References
General References