NP-MRD: Showing NP-Card for Sarcophynoid B (NP0331408)

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Record Information

Version

2.0

Created at

2022-12-23 16:11:37 UTC

Updated at

2024-09-03 04:15:40 UTC

NP-MRD ID

NP0331408

Natural Product DOI

https://doi.org/10.57994/0357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcophynoid B

Description

Sarcophynoid B was first documented in 2023 (PMID: 36445809).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232217112D          

 27 28  0  0  1  0            999 V2000
    7.3530    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -1.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1206   -2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -1.6236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8291   -2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.7804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4956    1.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9647    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1190    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    3.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    4.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END


  Mrv1652312232217112D          

 27 28  0  0  1  0            999 V2000
    7.3530    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -1.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1206   -2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -1.6236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8291   -2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.7804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4956    1.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9647    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1190    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    3.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    4.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1[C@@H]2OC(=O)C(C[C@H](O)C[C@H](C)CC\C=C(C)/C[C@H]1OC(C)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8,12-14,18-21,24H,6-7,9-11H2,1-5H3/b15-8-/t14-,18-,19-,20-,21-/m1/s1

> <INCHI_KEY>
XLZNVPFRSMBJGB-UAENFTIASA-N

> <FORMULA>
C22H34O5

> <MOLECULAR_WEIGHT>
378.509

> <EXACT_MASS>
378.240624195

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0      13.726   4.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.700   2.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.592   1.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.851   0.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.425  -1.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.400  -2.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.292  -3.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.977  -3.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.440  -3.031   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.014  -4.511   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.092  -2.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.200  -1.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.764  -0.475   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.849   1.063   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.469  -1.309   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.173   0.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.338   1.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.392   3.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.401   4.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.884   4.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.926   5.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.814   3.706   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.555   5.224   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.741   6.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.482   7.725   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.185   5.672   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.352   3.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   17                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   14   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₅

Average Mass

378.5090 Da

Monoisotopic Mass

378.24062 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1[C@@H]2OC(=O)C(C[C@H](O)C[C@H](C)CC\C=C(C)/C[C@H]1OC(C)=O)=C2

InChI Identifier

InChI=1S/C22H34O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8,12-14,18-21,24H,6-7,9-11H2,1-5H3/b15-8-/t14-,18-,19-,20-,21-/m1/s1

InChI Key

XLZNVPFRSMBJGB-UAENFTIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yanxia@nbu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		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

Not Available

Showing NP-Card for Sarcophynoid B (NP0331408)

MOL for NP0331408 (Sarcophynoid B)

3D MOL for NP0331408 (Sarcophynoid B)

3D SDF for NP0331408 (Sarcophynoid B)

3D-SDF for NP0331408 (Sarcophynoid B)

PDB for NP0331408 (Sarcophynoid B)

3D PDB for NP0331408 (Sarcophynoid B)

SMILES for NP0331408 (Sarcophynoid B)

INCHI for NP0331408 (Sarcophynoid B)

Structure for NP0331408 (Sarcophynoid B)

3D Structure for NP0331408 (Sarcophynoid B)