NP-MRD: Showing NP-Card for salviarobone A (NP0351775)

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Record Information

Version

2.0

Created at

2025-11-05 05:04:27 UTC

Updated at

2025-12-20 04:36:33 UTC

NP-MRD ID

NP0351775

Natural Product DOI

https://doi.org/10.57994/4845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salviarobone A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112322162D          

 28 32  0  0  1  0            999 V2000
   -1.2567    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -0.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7165   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1388   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -2.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.0262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4619    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -1.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8343   -2.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -1.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4518   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6373    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
  5 15  1  0  0  0  0
 10 16  1  6  0  0  0
  5 16  1  6  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 10  1  0  0  0  0
 27 28  1  6  0  0  0
M  END


  Mrv2104 05112322162D          

 28 32  0  0  1  0            999 V2000
   -1.2567    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -0.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7165   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1388   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -2.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.0262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4619    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -1.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8343   -2.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -1.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4518   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6373    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
  5 15  1  0  0  0  0
 10 16  1  6  0  0  0
  5 16  1  6  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 10  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CO[C@]23CC(=O)C[C@]4(C(=O)C(O)=C12)C3=C[C@H](O)[C@H]1C(C)(C)CCC[C@]41C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-12-11-28-23-10-13(24)9-22(19(27)17(26)16(12)23)15(23)8-14(25)18-20(2,3)6-5-7-21(18,22)4/h8,12,14,18,25-26H,5-7,9-11H2,1-4H3/t12-,14-,18-,21-,22+,23-/m0/s1

> <INCHI_KEY>
LPZVAUHZHOSKST-XSTPCXMVSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.488

> <EXACT_MASS>
386.209324066

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.346   0.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.105  -0.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.338  -2.042   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.064  -2.694   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.246  -1.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -3.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.045  -2.676   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.010  -4.261   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.498  -1.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.577  -0.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.729   1.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.949   2.940   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.137   1.280   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.296   2.657   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.422  -0.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.298  -0.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.400  -2.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.782  -3.122   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.424  -4.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.061  -2.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.443  -2.945   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.250  -4.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.823  -3.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.723  -2.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.621  -0.551   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.239   0.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.959  -0.729   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.923   0.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15   16                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16   27                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2    5                                                  
CONECT   16   10    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   10   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₅

Average Mass

386.4880 Da

Monoisotopic Mass

386.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1CO[C@]23CC(=O)C[C@]4(C(=O)C(O)=C12)C3=C[C@H](O)[C@H]1C(C)(C)CCC[C@]41C

InChI Identifier

InChI=1S/C23H30O5/c1-12-11-28-23-10-13(24)9-22(19(27)17(26)16(12)23)15(23)8-14(25)18-20(2,3)6-5-7-21(18,22)4/h8,12,14,18,25-26H,5-7,9-11H2,1-4H3/t12-,14-,18-,21-,22+,23-/m0/s1

InChI Key

LPZVAUHZHOSKST-XSTPCXMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	feidq@lzu.edu.cn	Lanzhou University	Dong-Qing Fei	2025-11-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia Salvia roborowskii		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 salviarobone A (NP0351775)

MOL for NP0351775 (salviarobone A)

3D MOL for NP0351775 (salviarobone A)

3D SDF for NP0351775 (salviarobone A)

3D-SDF for NP0351775 (salviarobone A)

PDB for NP0351775 (salviarobone A)

3D PDB for NP0351775 (salviarobone A)

SMILES for NP0351775 (salviarobone A)

INCHI for NP0351775 (salviarobone A)

Structure for NP0351775 (salviarobone A)

3D Structure for NP0351775 (salviarobone A)