NP-MRD: Showing NP-Card for trichoglin A (NP0351970)

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Record Information

Version

2.0

Created at

2025-12-05 13:32:06 UTC

Updated at

2025-12-06 01:00:35 UTC

NP-MRD ID

NP0351970

Natural Product DOI

https://doi.org/10.57994/5043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichoglin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01032310512D          

 23 25  0  0  1  0            999 V2000
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1534    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1336   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](O)C=CC=C1C[C@]1(SC)N2C(=O)[C@](O)(CO)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5S/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1

> <INCHI_KEY>
TXSCPNCPQUIADZ-DUBDDPSESA-N

> <FORMULA>
C14H18N2O5S

> <MOLECULAR_WEIGHT>
326.37

> <EXACT_MASS>
326.093642862

$$$$

HEADER    PROTEIN                                 03-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JAN-23         0                                  
HETATM    1  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       5.886   0.770   0.000  0.00  0.00           H+0
HETATM    9  N   UNK     0       2.840   0.450   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.249  -1.914   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.222  -0.589   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.799  -2.017   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.173   1.090   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.679   1.410   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       2.044   3.421   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       3.188   4.451   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   22                                                  
CONECT   16   15                                                            
CONECT   17   10                                                            
CONECT   18    9   19   20   22                                             
CONECT   19   18    6                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   18   15   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈N₂O₅S

Average Mass

326.3700 Da

Monoisotopic Mass

326.09364 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](O)C=CC=C1C[C@]1(SC)N2C(=O)[C@](O)(CO)N(C)C1=O

InChI Identifier

InChI=1S/C14H18N2O5S/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1

InChI Key

TXSCPNCPQUIADZ-DUBDDPSESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	nyji@yic.ac.cn	Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences	Nai-Yun Ji	2025-12-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma		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 trichoglin A (NP0351970)

MOL for NP0351970 (trichoglin A)

3D MOL for NP0351970 (trichoglin A)

3D SDF for NP0351970 (trichoglin A)

3D-SDF for NP0351970 (trichoglin A)

PDB for NP0351970 (trichoglin A)

3D PDB for NP0351970 (trichoglin A)

SMILES for NP0351970 (trichoglin A)

INCHI for NP0351970 (trichoglin A)

Structure for NP0351970 (trichoglin A)

3D Structure for NP0351970 (trichoglin A)