NP-MRD: Showing NP-Card for Sclerolactone B (NP0351709)

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Record Information

Version

2.0

Created at

2025-10-20 16:49:51 UTC

Updated at

2025-11-24 23:35:20 UTC

NP-MRD ID

NP0351709

Natural Product DOI

https://doi.org/10.57994/4777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sclerolactone B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04262310012D          

 24 24  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
    5.7158    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  0  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  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
  8 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351709

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5/c1-5-12(2)8-13(3)6-7-15(20)9-16(21)10-17-11-18(22)14(4)19(23)24-17/h8,11-12,16,21-22H,5-7,9-10H2,1-4H3/b13-8+/t12-,16-/m0/s1

> <INCHI_KEY>
VNIINNZQDXICNI-NZMSABIYSA-N

> <FORMULA>
C19H28O5

> <MOLECULAR_WEIGHT>
336.428

> <EXACT_MASS>
336.193674002

$$$$

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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   13                                                            
CONECT   24    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₅

Average Mass

336.4280 Da

Monoisotopic Mass

336.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)\C=C(/C)CCC(=O)C[C@H](O)CC1=CC(O)=C(C)C(=O)O1

InChI Identifier

InChI=1S/C19H28O5/c1-5-12(2)8-13(3)6-7-15(20)9-16(21)10-17-11-18(22)14(4)19(23)24-17/h8,11-12,16,21-22H,5-7,9-10H2,1-4H3/b13-8+/t12-,16-/m0/s1

InChI Key

VNIINNZQDXICNI-NZMSABIYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100.0, CDCl₃, simulated)	jmb@mail.nsysu.edu.tw	National Sun Yat-sen University, Taiwan	Yuan-Bin Cheng	2025-10-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium sclerotiorum		Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Showing NP-Card for Sclerolactone B (NP0351709)

MOL for NP0351709 (Sclerolactone B)

3D MOL for NP0351709 (Sclerolactone B)

3D SDF for NP0351709 (Sclerolactone B)

3D-SDF for NP0351709 (Sclerolactone B)

PDB for NP0351709 (Sclerolactone B)

3D PDB for NP0351709 (Sclerolactone B)

SMILES for NP0351709 (Sclerolactone B)

INCHI for NP0351709 (Sclerolactone B)

Structure for NP0351709 (Sclerolactone B)

3D Structure for NP0351709 (Sclerolactone B)