NP-MRD: Showing NP-Card for alternaria H (NP0333583)

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Record Information

Version

2.0

Created at

2024-07-10 00:56:34 UTC

Updated at

2024-09-03 04:22:59 UTC

NP-MRD ID

NP0333583

Natural Product DOI

https://doi.org/10.57994/3058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alternaria H

Description

Based on a literature review very few articles have been published on alternaria H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03242303312D          

 32 35  0  0  1  0            999 V2000
    1.5556   -5.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -4.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -3.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7223   -4.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9436   -4.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -3.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339   -3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -5.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -5.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6952   -6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -6.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -4.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7344   -5.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -3.0763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4176   -2.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -3.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -3.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -4.0032    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
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 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
  9 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 18  1  0  0  0  0
  7 22  1  1  0  0  0
 22 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END


  Mrv2104 03242303312D          

 32 35  0  0  1  0            999 V2000
    1.5556   -5.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -4.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -3.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7223   -4.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9436   -4.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -3.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339   -3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -5.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -5.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6952   -6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -6.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -4.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7344   -5.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -3.0763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4176   -2.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -3.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -3.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -4.0032    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
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 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
  9 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 18  1  0  0  0  0
  7 22  1  1  0  0  0
 22 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1([C@H](O)[C@@H](OCC2=C1C=CC=C2O)C(C)=O)[C@@]1(OCC2=C(O)C=CC=C2C=C1)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-13(25)23-22(29)21(16-6-4-8-20(28)18(16)11-30-23)24(14(2)26)10-9-15-5-3-7-19(27)17(15)12-31-24/h3-10,14,21-23,26-29H,11-12H2,1-2H3/t14-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
CSMDUOHCNMFUSQ-PNRJARMDSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.465

> <EXACT_MASS>
426.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.502905279350756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S,5S)-4,9-dihydroxy-5-[(3R)-9-hydroxy-3-[(1S)-1-hydroxyethyl]-1,3-dihydro-2-benzoxepin-3-yl]-1,3,4,5-tetrahydro-2-benzoxepin-3-yl]ethan-1-one

> <JCHEM_LOGP>
2.079612920666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.319266172966751

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.717221385924644

> <JCHEM_PKA_STRONGEST_BASIC>
-3.162968172138298

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
115.04940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R,4S,5S)-4,9-dihydroxy-5-[(3R)-9-hydroxy-3-[(1S)-1-hydroxyethyl]-1H-2-benzoxepin-3-yl]-1,3,4,5-tetrahydro-2-benzoxepin-3-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAR-23         0                                  
HETATM    1  O   UNK     0       2.904  -9.783   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.904  -8.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.237  -7.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.441  -8.433   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.943  -8.090   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.611  -6.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.815  -7.663   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       7.361  -8.171   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      10.203  -6.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.087  -5.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.360  -4.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.747  -5.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.862  -6.795   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.250  -7.464   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.590  -7.663   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.933  -9.164   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.973 -10.368   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.433 -10.368   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.764 -11.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.229 -11.871   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.632 -13.028   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.472  -9.164   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.971  -9.507   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.815  -5.742   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.113  -4.913   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.586  -4.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.943  -5.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.441  -4.972   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.237  -5.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.904  -5.163   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.570  -5.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.570  -7.473   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24   27                                             
CONECT    7    6    8    9   22                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15    9   13   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18    7   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29                                                       
CONECT   29    3   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₇

Average Mass

426.4650 Da

Monoisotopic Mass

426.16785 Da

IUPAC Name

1-[(3R,4S,5S)-4,9-dihydroxy-5-[(3R)-9-hydroxy-3-[(1S)-1-hydroxyethyl]-1,3-dihydro-2-benzoxepin-3-yl]-1,3,4,5-tetrahydro-2-benzoxepin-3-yl]ethan-1-one

Traditional Name

1-[(3R,4S,5S)-4,9-dihydroxy-5-[(3R)-9-hydroxy-3-[(1S)-1-hydroxyethyl]-1H-2-benzoxepin-3-yl]-1,3,4,5-tetrahydro-2-benzoxepin-3-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H][C@]1([C@H](O)[C@@H](OCC2=C1C=CC=C2O)C(C)=O)[C@@]1(OCC2=C(O)C=CC=C2C=C1)[C@H](C)O

InChI Identifier

InChI=1S/C24H26O7/c1-13(25)23-22(29)21(16-6-4-8-20(28)18(16)11-30-23)24(14(2)26)10-9-15-5-3-7-19(27)17(15)12-31-24/h3-10,14,21-23,26-29H,11-12H2,1-2H3/t14-,21-,22-,23-,24-/m0/s1

InChI Key

CSMDUOHCNMFUSQ-PNRJARMDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2024-07-10	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Not Available

Direct Parent

Benzoxepines

Alternative Parents

Substituents

Benzoxepine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Beta-hydroxy ketone
Secondary alcohol
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	2.08	ChemAxon
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.05 m³·mol⁻¹	ChemAxon
Polarizability	44.5 Å³	ChemAxon
Number of Rings	4	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 alternaria H (NP0333583)

MOL for NP0333583 (alternaria H)

3D MOL for NP0333583 (alternaria H)

3D SDF for NP0333583 (alternaria H)

3D-SDF for NP0333583 (alternaria H)

PDB for NP0333583 (alternaria H)

3D PDB for NP0333583 (alternaria H)

SMILES for NP0333583 (alternaria H)

INCHI for NP0333583 (alternaria H)

Structure for NP0333583 (alternaria H)

3D Structure for NP0333583 (alternaria H)