NP-MRD: Showing NP-Card for Sclerograne A (NP0351931)

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Record Information

Version

2.0

Created at

2025-11-23 17:15:37 UTC

Updated at

2025-12-20 03:37:10 UTC

NP-MRD ID

NP0351931

Natural Product DOI

https://doi.org/10.57994/5004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sclerograne A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302310272D          

 27 31  0  0  1  0            999 V2000
    4.3482   -0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5205    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.7295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5617    0.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    1.0233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0705    1.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6320    2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.7962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7511    1.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3359    1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6597    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5482   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26  3  1  0  0  0  0
 26 27  1  6  0  0  0
M  END


  Mrv2104 05302310272D          

 27 31  0  0  1  0            999 V2000
    4.3482   -0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5205    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.7295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5617    0.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    1.0233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0705    1.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6320    2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.7962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7511    1.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3359    1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6597    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5482   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26  3  1  0  0  0  0
 26 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C=C)[C@@]4(C)CC[C@]3([H])[C@]11C(=O)C=C(C)[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O/c1-4-13-5-7-15-14-6-8-17-19-12(2)11-18(22)21(17,19)16(14)9-10-20(13,15)3/h4,11,13-17,19H,1,5-10H2,2-3H3/t13-,14-,15-,16-,17-,19+,20+,21+/m0/s1

> <INCHI_KEY>
VOPZMZCIRSDGHN-LNNMCQGISA-N

> <FORMULA>
C21H28O

> <MOLECULAR_WEIGHT>
296.454

> <EXACT_MASS>
296.214015522

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  C   UNK     0       8.117  -1.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.579  -1.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.876  -0.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.572   0.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.480   2.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.110   1.362   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       2.915   0.390   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       2.671   1.910   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.865   2.882   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       2.426   3.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.987   3.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.208   3.007   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -1.180   4.201   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       0.037   1.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.402   2.035   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -2.494   3.121   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -2.368   0.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.906   0.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.526  -0.454   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.040  -0.052   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.160  -1.018   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.476   0.938   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       1.231   2.458   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       1.721  -0.582   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.160  -1.131   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.354  -0.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.757  -1.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   22                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   15   20   22                                             
CONECT   15   14   12   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   14    8   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    6    3   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O

Average Mass

296.4540 Da

Monoisotopic Mass

296.21402 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C=C)[C@@]4(C)CC[C@]3([H])[C@]11C(=O)C=C(C)[C@]21[H]

InChI Identifier

InChI=1S/C21H28O/c1-4-13-5-7-15-14-6-8-17-19-12(2)11-18(22)21(17,19)16(14)9-10-20(13,15)3/h4,11,13-17,19H,1,5-10H2,2-3H3/t13-,14-,15-,16-,17-,19+,20+,21+/m0/s1

InChI Key

VOPZMZCIRSDGHN-LNNMCQGISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scleronephthya gracillimum		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 Sclerograne A (NP0351931)

MOL for NP0351931 (Sclerograne A)

3D MOL for NP0351931 (Sclerograne A)

3D SDF for NP0351931 (Sclerograne A)

3D-SDF for NP0351931 (Sclerograne A)

PDB for NP0351931 (Sclerograne A)

3D PDB for NP0351931 (Sclerograne A)

SMILES for NP0351931 (Sclerograne A)

INCHI for NP0351931 (Sclerograne A)

Structure for NP0351931 (Sclerograne A)

3D Structure for NP0351931 (Sclerograne A)