NP-MRD: Showing NP-Card for Rimocidin A (NP0351554)

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Record Information

Version

2.0

Created at

2025-09-15 04:45:19 UTC

Updated at

2025-09-17 00:05:49 UTC

NP-MRD ID

NP0351554

Natural Product DOI

https://doi.org/10.57994/4601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rimocidin A

Description

Based on a literature review very few articles have been published on Rimocidin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212321562D          

 53 55  0  0  1  0            999 V2000
    5.4468   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -1.4001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6107   -2.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7911   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -1.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0693   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -1.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9054   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    0.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3310    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002    1.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -2.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5941   -3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -4.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9385   -4.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -5.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7911   -5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -5.9425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6438   -6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -5.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6603   -5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3159   -3.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -4.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9550   -3.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6589   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3145   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 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
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  8 21  1  6  0  0  0
  8 22  1  0  0  0  0
 23 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 32 30  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 28  1  0  0  0  0
 36 37  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  6  0  0  0
 51 52  1  0  0  0  0
 19 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END


  Mrv2104 03212321562D          

 53 55  0  0  1  0            999 V2000
    5.4468   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -1.4001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6107   -2.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7911   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -1.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0693   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -1.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9054   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    0.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3310    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002    1.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -2.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5941   -3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -4.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9385   -4.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -5.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7911   -5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -5.9425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6438   -6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -5.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6603   -5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3159   -3.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -4.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9550   -3.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6589   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3145   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 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
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  8 21  1  6  0  0  0
  8 22  1  0  0  0  0
 23 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 32 30  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 28  1  0  0  0  0
 36 37  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  6  0  0  0
 51 52  1  0  0  0  0
 19 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C[C@@H](CCC)OC(=O)C[C@H](O)CC(=O)CCC[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C37H57NO14/c1-3-12-26-15-9-7-5-4-6-8-10-16-27(51-36-34(45)32(38)33(44)22(2)49-36)19-29-31(35(46)47)28(42)21-37(48,52-29)20-24(40)14-11-13-23(39)17-25(41)18-30(43)50-26/h4-10,16,22,24-29,31-34,36,40-42,44-45,48H,3,11-15,17-21,38H2,1-2H3,(H,46,47)/b5-4+,8-6+,9-7+,16-10+/t22-,24+,25?,26?,27+,28+,29+,31-,32+,33-,34+,36-,37-/m1/s1

> <INCHI_KEY>
OVMPWOFPALOFOP-JPKCVQFHSA-N

> <FORMULA>
C37H57NO14

> <MOLECULAR_WEIGHT>
739.856

> <EXACT_MASS>
739.377905519

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.87709326588916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9R,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <JCHEM_LOGP>
-1.1074205838504934

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.830175744226185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.667823635617125

> <JCHEM_PKA_STRONGEST_BASIC>
9.01369647465437

> <JCHEM_POLAR_SURFACE_AREA>
255.75999999999993

> <JCHEM_REFRACTIVITY>
189.79590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9R,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  O   UNK     0      10.167  -1.377   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.085  -2.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.473  -4.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.943  -4.203   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.332  -5.617   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.026  -2.967   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.615  -2.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.533  -3.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.063  -3.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.675  -2.083   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.757  -0.847   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.205  -1.907   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.816  -0.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.346  -0.317   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.958   1.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.488   1.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.406   0.036   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      23.018   1.450   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.936   0.213   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.040   2.333   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.145  -2.260   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.921  -5.087   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.391  -5.263   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      12.309  -6.500   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      10.779  -6.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.697  -7.913   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.085  -9.326   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.555  -9.503   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.943 -10.916   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.414 -11.093   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.802 -12.506   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.496  -9.856   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.966 -10.033   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.108  -8.443   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.190  -7.206   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.637  -8.266   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.249  -6.853   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.227  -7.736   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.145  -8.973   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.675  -8.796   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.287  -7.383   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.816  -7.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.428  -5.793   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.958  -5.617   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.570  -4.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.100  -4.027   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.712  -2.613   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.630  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.160  -3.673   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.078  -4.910   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.242  -2.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      24.854  -1.024   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      26.384  -0.847   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   21   22                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   52                                                       
CONECT   20   15                                                            
CONECT   21    8                                                            
CONECT   22    8   23                                                       
CONECT   23   22    3   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   28   37                                                  
CONECT   37   36                                                            
CONECT   38   26   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   47   52                                                       
CONECT   52   51   19   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₇NO₁₄

Average Mass

739.8560 Da

Monoisotopic Mass

739.37791 Da

IUPAC Name

(1R,3S,9R,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C[C@@H](CCC)OC(=O)C[C@H](O)CC(=O)CCC[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2

InChI Identifier

InChI=1S/C37H57NO14/c1-3-12-26-15-9-7-5-4-6-8-10-16-27(51-36-34(45)32(38)33(44)22(2)49-36)19-29-31(35(46)47)28(42)21-37(48,52-29)20-24(40)14-11-13-23(39)17-25(41)18-30(43)50-26/h4-10,16,22,24-29,31-34,36,40-42,44-45,48H,3,11-15,17-21,38H2,1-2H3,(H,46,47)/b5-4+,8-6+,9-7+,16-10+/t22-,24+,25?,26?,27+,28+,29+,31-,32+,33-,34+,36-,37-/m1/s1

InChI Key

OVMPWOFPALOFOP-JPKCVQFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nguyenthithuhang@tdtu.edu.vn	Ton Duc Thang University	Hang Nguyen	2025-09-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	nguyenthithuhang@tdtu.edu.vn	Ton Duc Thang University	Hang Nguyen	2025-09-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nguyenthithuhang@tdtu.edu.vn	Ton Duc Thang University	Hang Nguyen	2025-09-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	nguyenthithuhang@tdtu.edu.vn	Ton Duc Thang University	Hang Nguyen	2025-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	nguyenthithuhang@tdtu.edu.vn	Ton Duc Thang University	Hang Nguyen	2025-09-15	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces Streptomyces sp. JCK-6116		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	-1.1	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	189.8 m³·mol⁻¹	ChemAxon
Polarizability	78.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 Rimocidin A (NP0351554)

MOL for NP0351554 (Rimocidin A)

3D MOL for NP0351554 (Rimocidin A)

3D SDF for NP0351554 (Rimocidin A)

3D-SDF for NP0351554 (Rimocidin A)

PDB for NP0351554 (Rimocidin A)

3D PDB for NP0351554 (Rimocidin A)

SMILES for NP0351554 (Rimocidin A)

INCHI for NP0351554 (Rimocidin A)

Structure for NP0351554 (Rimocidin A)

3D Structure for NP0351554 (Rimocidin A)