NP-MRD: Showing NP-Card for Terretonin S (NP0351946)

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Record Information

Version

2.0

Created at

2025-11-25 05:01:03 UTC

Updated at

2025-12-20 02:36:56 UTC

NP-MRD ID

NP0351946

Natural Product DOI

https://doi.org/10.57994/5019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terretonin S

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05312322132D          

 38 41  0  0  1  0            999 V2000
   -1.6203   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -4.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8101   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -5.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -6.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4304   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5106   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3207   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4009   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5499   -2.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -4.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -4.6411    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 29  1  6  0  0  0
 30 14  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 35  1  1  0  0  0
  7 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END


  Mrv2104 05312322132D          

 38 41  0  0  1  0            999 V2000
   -1.6203   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -4.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8101   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -5.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -6.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4304   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5106   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3207   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4009   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5499   -2.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -4.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -4.6411    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 29  1  6  0  0  0
 30 14  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 35  1  1  0  0  0
  7 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](C[C@]3(C)[C@@]4([H])C(=O)O[C@@H](C)[C@H](OC(C)=O)[C@]4(C)C(=C)C[C@@]3(O)[C@]1(C)C=CC(=O)C2(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-14-12-28(33)25(7)11-10-19(31)24(5,6)20(25)18(35-16(3)29)13-26(28,8)21-23(32)34-15(2)22(27(14,21)9)36-17(4)30/h10-11,15,18,20-22,33H,1,12-13H2,2-9H3/t15-,18-,20+,21+,22-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
DETQHEHBWZWVER-OSCOWFKQSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.604

> <EXACT_MASS>
502.256668184

$$$$

HEADER    PROTEIN                                 31-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-23         0                                  
HETATM    1  O   UNK     0      -3.024  -6.742   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.016  -4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.016  -8.488   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.512  -9.943   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.520 -11.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.033 -10.817   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.016 -12.563   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.537  -5.287   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.553  -3.541   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.065  -3.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.578  -2.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.082  -1.503   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.586  -4.123   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.082  -5.578   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.065  -7.324   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.049  -9.070   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.041  -7.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.893  -4.044   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.041  -3.832   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.545  -2.377   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.504  -8.779   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.266  -9.137   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.632  -8.663   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   30                                             
CONECT    6    5                                                            
CONECT    7    5    8   35   36                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   29   30                                             
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   33                                             
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   15   28                                                  
CONECT   28   27                                                            
CONECT   29   14                                                            
CONECT   30   14    5   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   17   34                                                  
CONECT   34   33                                                            
CONECT   35    7                                                            
CONECT   36    7    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₈

Average Mass

502.6040 Da

Monoisotopic Mass

502.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](C[C@]3(C)[C@@]4([H])C(=O)O[C@@H](C)[C@H](OC(C)=O)[C@]4(C)C(=C)C[C@@]3(O)[C@]1(C)C=CC(=O)C2(C)C)OC(C)=O

InChI Identifier

InChI=1S/C28H38O8/c1-14-12-28(33)25(7)11-10-19(31)24(5,6)20(25)18(35-16(3)29)13-26(28,8)21-23(32)34-15(2)22(27(14,21)9)36-17(4)30/h10-11,15,18,20-22,33H,1,12-13H2,2-9H3/t15-,18-,20+,21+,22-,25+,26+,27+,28+/m0/s1

InChI Key

DETQHEHBWZWVER-OSCOWFKQSA-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)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	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)	[email protected]	Huazhong University of Science and Technology	Zhihong Huang	2025-11-25	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. strain TJ403-126		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 Terretonin S (NP0351946)

MOL for NP0351946 (Terretonin S)

3D MOL for NP0351946 (Terretonin S)

3D SDF for NP0351946 (Terretonin S)

3D-SDF for NP0351946 (Terretonin S)

PDB for NP0351946 (Terretonin S)

3D PDB for NP0351946 (Terretonin S)

SMILES for NP0351946 (Terretonin S)

INCHI for NP0351946 (Terretonin S)

Structure for NP0351946 (Terretonin S)

3D Structure for NP0351946 (Terretonin S)