NP-MRD: Showing NP-Card for (3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine (NP0225190)

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Record Information

Version

2.0

Created at

2022-09-06 03:50:21 UTC

Updated at

2022-09-06 03:50:21 UTC

NP-MRD ID

NP0225190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine

Description

Maniwamycin C belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on Maniwamycin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205502D          

 15 14  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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  1  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0225190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)\C=C\[N+]([O-])=NC(C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3/b7-6+,12-11?

> <INCHI_KEY>
STZRYOCJRPONFG-WQAKAUOBSA-N

> <FORMULA>
C10H20N2O3

> <MOLECULAR_WEIGHT>
216.281

> <EXACT_MASS>
216.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.132618004199323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxybutan-2-yl)({[(1E)-3-hydroxyhex-1-en-1-yl]-oxo-$l^{5}-azanylidene})amine

> <JCHEM_LOGP>
-1.0977412628050789

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.329413748059793

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.564989182436646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.961924694642521

> <JCHEM_POLAR_SURFACE_AREA>
78.89

> <JCHEM_REFRACTIVITY>
58.3513

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxybutan-2-yl)[(1E)-3-hydroxyhex-1-en-1-yl-oxo-$l^{5}-azanylidene]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀N₂O₃

Average Mass

216.2810 Da

Monoisotopic Mass

216.14739 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(O)\C=C\[N+]([O-])=NC(C)C(C)O

InChI Identifier

InChI=1S/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3/b7-6+,12-11?

InChI Key

STZRYOCJRPONFG-WQAKAUOBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine (NP0225190)

MOL for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

3D MOL for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

3D SDF for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

3D-SDF for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

PDB for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

3D PDB for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

SMILES for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

INCHI for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

Structure for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)

3D Structure for NP0225190 ((3-hydroxybutan-2-yl)[(1e)-3-hydroxyhex-1-en-1-yl-oxo-λ⁵-azanylidene]amine)