NP-MRD: Showing NP-Card for (2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one (NP0222093)

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Record Information

Version

2.0

Created at

2022-09-05 23:50:24 UTC

Updated at

2022-09-05 23:50:24 UTC

NP-MRD ID

NP0222093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one

Description

(2S,6S,8S,9R,12Z,14E,16S,20R,25R,27S)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one is found in Myxococcus virescens. Based on a literature review very few articles have been published on (2S,6S,8S,9R,12Z,14E,16S,20R,25R,27S)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201502D          

 44 44  0  0  1  0            999 V2000
    5.0476    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6672    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4280    3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    2.0522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7594    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2666   -0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -1.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8574   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -3.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9411   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1511   -1.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3215   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.8692    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv1652309062201502D          

 44 44  0  0  1  0            999 V2000
    5.0476    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6672    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4280    3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    2.0522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7594    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2666   -0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -1.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8574   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -3.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9411   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1511   -1.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3215   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.8692    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCC[C@@H](O)CCC[C@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H63NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,29-33,37-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10+,28-16-/t25-,26+,27-,29-,30+,31-,32+,33+/m1/s1

> <INCHI_KEY>
JBKSWPAHQXTPMD-KAVPYBEESA-N

> <FORMULA>
C35H63NO8

> <MOLECULAR_WEIGHT>
625.888

> <EXACT_MASS>
625.455367993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.24256572963822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,8S,9R,12Z,14E,16S,20R,25R,27S)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one

> <JCHEM_LOGP>
4.789402287175362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.811517103748493

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.386926464315482

> <JCHEM_PKA_STRONGEST_BASIC>
4.766306166585284

> <JCHEM_POLAR_SURFACE_AREA>
149.04

> <JCHEM_REFRACTIVITY>
176.6044

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,8S,9R,12Z,14E,16S,20R,25R,27S)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one

> <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       9.422   4.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.884   4.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.174   3.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   2.259   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.712   3.626   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.251   3.694   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.079   2.396   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.961   5.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.132   6.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.499   5.129   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.328   3.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.618   2.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.866   3.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.694   2.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.984   1.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.446   1.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.736  -0.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.564  -1.499   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.197  -0.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.487  -1.635   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.949  -1.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.239  -3.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.067  -4.368   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.606  -4.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.700  -3.139   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.990  -4.505   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.452  -4.573   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.742  -5.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.570  -7.238   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.109  -7.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.937  -8.468   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.203  -6.008   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.375  -4.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.085  -3.343   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.623  -3.275   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.256  -2.045   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.282  -2.114   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.966  -0.679   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.505  -0.610   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.333  -1.909   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.215   0.756   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.754   0.824   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.464   2.191   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.635   3.489   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    4   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₃NO₈

Average Mass

625.8880 Da

Monoisotopic Mass

625.45537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCC[C@@H](O)CCC[C@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1O

InChI Identifier

InChI=1S/C35H63NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,29-33,37-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10+,28-16-/t25-,26+,27-,29-,30+,31-,32+,33+/m1/s1

InChI Key

JBKSWPAHQXTPMD-KAVPYBEESA-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
Myxococcus virescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

162950747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one (NP0222093)

MOL for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

3D MOL for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

3D SDF for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

3D-SDF for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

PDB for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

3D PDB for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

SMILES for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

INCHI for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

Structure for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)

3D Structure for NP0222093 ((2s,6s,8s,9r,12z,14e,16s,20r,25r,27s)-16-ethyl-3,6,8,9,20-pentahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14-trien-28-one)