NP-MRD: Showing NP-Card for semiantarmycin G (NP0351205)

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Record Information

Version

2.0

Created at

2025-06-28 15:12:11 UTC

Updated at

2025-08-01 01:01:55 UTC

NP-MRD ID

NP0351205

Natural Product DOI

https://doi.org/10.57994/4195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

semiantarmycin G

Description

Based on a literature review very few articles have been published on semiantarmycin G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022308222D          

 25 26  0  0  1  0            999 V2000
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19  5  1  0  0  0  0
 20 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
  5 23  1  0  0  0  0
 24 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351205

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-12-10-11-20(24-16(12)5)15(4)18(23)14(3)19(25-20)13(2)8-6-7-9-17(21)22/h6-16,18-19,23H,1-5H3,(H,21,22)/b8-6+,9-7+/t12-,13-,14-,15-,16+,18+,19-,20-/m0/s1

> <INCHI_KEY>
LNAAQGLVEMIIPX-TXOVFSRTSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65129142246857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S)-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid

> <JCHEM_LOGP>
3.843542129333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.449373731581261

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.083102636278693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.039643929820439

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
98.9402

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S)-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  10.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.644  10.106   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.954  11.439   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19   23                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    7   18   20                                                  
CONECT   18   17                                                            
CONECT   19    5   20   22                                                  
CONECT   20   19   17   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23    5   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S)-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid

Traditional Name

(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S)-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O5/c1-12-10-11-20(24-16(12)5)15(4)18(23)14(3)19(25-20)13(2)8-6-7-9-17(21)22/h6-16,18-19,23H,1-5H3,(H,21,22)/b8-6+,9-7+/t12-,13-,14-,15-,16+,18+,19-,20-/m0/s1

InChI Key

LNAAQGLVEMIIPX-TXOVFSRTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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	¹³C NMR Spectrum (1D, 175.0, CD₃OD, simulated)	ZZB1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Pseudonocardia antarctica		Not Available
Pseudonocardia antarctica SCSIO 07407		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	3.84	ChemAxon
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.94 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for semiantarmycin G (NP0351205)

MOL for NP0351205 (semiantarmycin G)

3D MOL for NP0351205 (semiantarmycin G)

3D SDF for NP0351205 (semiantarmycin G)

3D-SDF for NP0351205 (semiantarmycin G)

PDB for NP0351205 (semiantarmycin G)

3D PDB for NP0351205 (semiantarmycin G)

SMILES for NP0351205 (semiantarmycin G)

INCHI for NP0351205 (semiantarmycin G)

Structure for NP0351205 (semiantarmycin G)

3D Structure for NP0351205 (semiantarmycin G)