NP-MRD: Showing NP-Card for slamysin (NP0332884)

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Record Information

Version

2.0

Created at

2024-05-01 19:40:00 UTC

Updated at

2024-09-03 04:20:35 UTC

NP-MRD ID

NP0332884

Natural Product DOI

https://doi.org/10.57994/2163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

slamysin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132322162D          

 29 28  0  0  1  0            999 V2000
   -3.7638    8.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 28  2  0  0  0  0
  2 29  2  0  0  0  0
M  END


  Mrv2104 01132322162D          

 29 28  0  0  1  0            999 V2000
   -3.7638    8.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 28  2  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](NC(=O)\C=C\[C@H](C)C[C@@H](C)C\C=C\C(\C)=C\C(\C)=C\C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO5/c1-15(2)22(23(28)29)24-20(25)11-10-18(5)12-16(3)8-7-9-17(4)13-19(6)14-21(26)27/h7,9-11,13-16,18,22H,8,12H2,1-6H3,(H,24,25)(H,26,27)(H,28,29)/b9-7+,11-10+,17-13+,19-14+/t16-,18-,22-/m0/s1

> <INCHI_KEY>
CZVWBIZIHJBSRZ-XOOFYULNSA-N

> <FORMULA>
C23H35NO5

> <MOLECULAR_WEIGHT>
405.535

> <EXACT_MASS>
405.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16948348800048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,9S,11R,12E)-13-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-3,5,9,11-tetramethyltrideca-2,4,6,12-tetraenoic acid

> <JCHEM_LOGP>
4.730744308666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.681020542312046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.945576856895819

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21178632248367288

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
117.92099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,9S,11R,12E)-13-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-3,5,9,11-tetramethyltrideca-2,4,6,12-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
HETATM    1  O   UNK     0      -7.026  16.376   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.026  14.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.692  14.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.692  12.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.026  11.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.358  11.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358  10.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.692   9.446   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.025   9.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.025   7.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.691   7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.691   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.025   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.357   4.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.357   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.691   2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.644   0.976   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.359  14.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₅NO₅

Average Mass

405.5350 Da

Monoisotopic Mass

405.25152 Da

IUPAC Name

(2E,4E,6E,9S,11R,12E)-13-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-3,5,9,11-tetramethyltrideca-2,4,6,12-tetraenoic acid

Traditional Name

(2E,4E,6E,9S,11R,12E)-13-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-3,5,9,11-tetramethyltrideca-2,4,6,12-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)\C=C\[C@H](C)C[C@@H](C)C\C=C\C(\C)=C\C(\C)=C\C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C23H35NO5/c1-15(2)22(23(28)29)24-20(25)11-10-18(5)12-16(3)8-7-9-17(4)13-19(6)14-21(26)27/h7,9-11,13-16,18,22H,8,12H2,1-6H3,(H,24,25)(H,26,27)(H,28,29)/b9-7+,11-10+,17-13+,19-14+/t16-,18-,22-/m0/s1

InChI Key

CZVWBIZIHJBSRZ-XOOFYULNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132200715, C3D6O, simulated)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-05-01	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
lamelliciola		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
logP	4.73	ChemAxon
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.92 m³·mol⁻¹	ChemAxon
Polarizability	46.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wu Z, Wang W, Li J, Ma C, Chen L, Che Q, Zhang G, Zhu T, Li D: Evolution-Based Discovery of Polyketide Acylated Valine from a Cytochalasin-Like Gene Cluster in Simplicillium lamelliciola HDN13430. J Nat Prod. 2024 Apr 26;87(4):1222-1229. doi: 10.1021/acs.jnatprod.3c01202. Epub 2024 Mar 6. [PubMed:38447096 ]

Showing NP-Card for slamysin (NP0332884)

MOL for NP0332884 (slamysin)

3D MOL for NP0332884 (slamysin)

3D SDF for NP0332884 (slamysin)

3D-SDF for NP0332884 (slamysin)

PDB for NP0332884 (slamysin)

3D PDB for NP0332884 (slamysin)

SMILES for NP0332884 (slamysin)

INCHI for NP0332884 (slamysin)

Structure for NP0332884 (slamysin)

3D Structure for NP0332884 (slamysin)