NP-MRD: Showing NP-Card for {3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate (NP0285437)

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Record Information

Version

1.0

Created at

2022-09-09 13:36:30 UTC

Updated at

2022-09-09 13:36:30 UTC

NP-MRD ID

NP0285437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate

Description

Citreamicin beta, also known as citreamicin β or LL E19085 beta, belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. {3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate is found in Micromonospora citrea. It was first documented in 1990 (PMID: 2358403). Based on a literature review very few articles have been published on Citreamicin beta.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215362D          

 48 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092215362D          

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    9.4932    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    4.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    4.3641    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 28  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 24 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 19 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0285437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=O)C3=C(OC2=C1)C(=O)C1=CC=C2C=C4CC5(C)OC(=O)C(C)(COC(=O)C(C)C)N5C(=O)C4=C(O)C2=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H29NO12/c1-14(2)32(42)46-13-34(3)33(43)48-35(4)12-16-9-15-7-8-17-24(22(15)28(39)23(16)31(41)36(34)35)29(40)25-26(37)18-10-20(44-5)21(45-6)11-19(18)47-30(25)27(17)38/h7-11,14,39H,12-13H2,1-6H3

> <INCHI_KEY>
ZUZCCBDSIBRLQK-UHFFFAOYSA-N

> <FORMULA>
C35H29NO12

> <MOLECULAR_WEIGHT>
655.612

> <EXACT_MASS>
655.168975378

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
67.16689981039039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate

> <JCHEM_LOGP>
4.214891712666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.778743542102956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6264558137864733

> <JCHEM_POLAR_SURFACE_AREA>
172.03999999999996

> <JCHEM_REFRACTIVITY>
167.64110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      20.017   1.548   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.234   2.874   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.694   2.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.910   4.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.371   4.169   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.587   5.495   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.047   5.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.291   4.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.074   2.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.318   1.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.614   2.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.397   1.501   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.937   1.517   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.721   0.191   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.261   0.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.751   4.122   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.994   2.781   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.967   5.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.724   6.789   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.941   8.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.401   8.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.644   6.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.104   6.743   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.348   5.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.131   4.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.671   4.091   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.454   2.765   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.428   5.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.374   2.734   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.158   1.409   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.835   2.719   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.051   4.045   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.134   5.282   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.808   5.386   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.548   3.710   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.403   2.176   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.077   1.393   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.816   1.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.370   0.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.846   0.419   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.369  -1.045   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.399  -2.190   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.906  -1.870   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.923  -3.654   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.416  -3.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.953  -4.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.264   6.805   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.020   8.146   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   47                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   22                                                  
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32   24                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   19    7   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
Citreamicin b	Generator
Citreamicin β	Generator
LL e19085 beta	MeSH
LL-e19085beta	MeSH

Chemical Formula

C₃₅H₂₉NO₁₂

Average Mass

655.6120 Da

Monoisotopic Mass

655.16898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=O)C3=C(OC2=C1)C(=O)C1=CC=C2C=C4CC5(C)OC(=O)C(C)(COC(=O)C(C)C)N5C(=O)C4=C(O)C2=C1C3=O

InChI Identifier

InChI=1S/C35H29NO12/c1-14(2)32(42)46-13-34(3)33(43)48-35(4)12-16-9-15-7-8-17-24(22(15)28(39)23(16)31(41)36(34)35)29(40)25-26(37)18-10-20(44-5)21(45-6)11-19(18)47-30(25)27(17)38/h7-11,14,39H,12-13H2,1-6H3

InChI Key

ZUZCCBDSIBRLQK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromonospora citrea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenanthrol
Naphthopyranone
Xanthone
Phenanthrene
Naphthopyran
1-naphthol
Isoquinolone
Chromone
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Naphthalene
Phenol ether
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Benzenoid
Oxazolidinone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Tertiary carboxylic acid amide
Oxazolidine
Carboxamide group
Lactone
Lactam
Ketone
Carboxylic acid ester
Azacycle
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
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

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

2340416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carter GT, Nietsche JA, Williams DR, Borders DB: Citreamicins, novel antibiotics from Micromonospora citrea: isolation, characterization, and structure determination. J Antibiot (Tokyo). 1990 May;43(5):504-12. doi: 10.7164/antibiotics.43.504. [PubMed:2358403 ]
LOTUS database [Link]

Showing NP-Card for {3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate (NP0285437)

MOL for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

3D MOL for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

3D SDF for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

3D-SDF for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

PDB for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

3D PDB for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

SMILES for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

INCHI for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

Structure for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)

3D Structure for NP0285437 ({3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 2-methylpropanoate)