NP-MRD: Showing NP-Card for Comptonellin H (NP0350695)

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Record Information

Version

2.0

Created at

2025-02-04 11:15:39 UTC

Updated at

2025-07-30 22:36:02 UTC

NP-MRD ID

NP0350695

Natural Product DOI

https://doi.org/10.57994/3673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Comptonellin H

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05042311232D          

 55 55  0  0  0  0            999 V2000
    3.3834   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -0.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -2.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -3.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -7.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -3.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -4.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -2.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -4.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 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
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 51  2  0  0  0  0
 39 52  2  0  0  0  0
 32 53  2  0  0  0  0
 23 54  2  0  0  0  0
 18 55  2  0  0  0  0
M  END


  Mrv2104 05042311232D          

 55 55  0  0  0  0            999 V2000
    3.3834   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -0.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -2.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -3.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -7.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -3.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -4.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -2.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -4.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 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
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 51  2  0  0  0  0
 39 52  2  0  0  0  0
 32 53  2  0  0  0  0
 23 54  2  0  0  0  0
 18 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C)N(C)C(=O)C([H])(NC1=O)C(C)CC)C(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C37H67N7O9/c1-15-22(7)28-37(53)43(13)25(10)35(51)44(14)27(17-21(6)18-45)32(48)38-26(16-19(2)3)36(52)42(12)24(9)34(50)41(11)23(8)31(47)40-29(33(49)39-28)30(46)20(4)5/h19-30,45-46H,15-18H2,1-14H3,(H,38,48)(H,39,49)(H,40,47)

> <INCHI_KEY>
NBEDEYCJHBUIIE-UHFFFAOYNA-N

> <FORMULA>
C37H67N7O9

> <MOLECULAR_WEIGHT>
753.983

> <EXACT_MASS>
753.500026765

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99872266700979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(butan-2-yl)-18-(1-hydroxy-2-methylpropyl)-9-(3-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_LOGP>
-0.1222091269999987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.278478312786183

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.799827095149261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5902213600006627

> <JCHEM_POLAR_SURFACE_AREA>
208.99999999999994

> <JCHEM_REFRACTIVITY>
198.42220000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18-(1-hydroxy-2-methylpropyl)-9-(3-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6-(2-methylpropyl)-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-23         0                                  
HETATM    1  O   UNK     0       6.316  -2.079   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.793  -2.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.833  -1.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.395   0.329   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.435   1.533   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.918   0.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.878  -0.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.481   1.992   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.356  -0.875   0.000  0.00  0.00           H+0
HETATM   10  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.230  -3.742   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.359  -4.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.831  -4.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.174  -2.834   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.645  -2.380   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.960  -5.383   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       5.702  -3.288   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       5.017  -6.291   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.545  -6.744   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.341  -5.784   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.430  -8.280   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.702  -9.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.042  -8.948   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.770  -8.081   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.770  -6.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.502  -8.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.387 -10.484   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.660 -11.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.047 -10.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.545 -12.887   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.817 -13.755   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.890  -8.280   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.005  -6.744   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.477  -6.291   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.605  -7.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.077  -6.884   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.206  -7.932   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.420  -5.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.819  -4.789   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -2.690  -3.742   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.189  -4.084   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.253  -2.308   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.776  -2.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.293  -1.104   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.102  -2.721   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.855   0.329   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.291  -4.335   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.162  -9.148   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.927 -10.484   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.145  -7.338   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9   10                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    3   49                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   17   18                                             
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   12   19   55                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   54                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   26   33   53                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   52                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   10   50                                                  
CONECT   50   49                                                            
CONECT   51   44                                                            
CONECT   52   39                                                            
CONECT   53   32                                                            
CONECT   54   23                                                            
CONECT   55   18                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₇N₇O₉

Average Mass

753.9830 Da

Monoisotopic Mass

753.50003 Da

IUPAC Name

15-(butan-2-yl)-18-(1-hydroxy-2-methylpropyl)-9-(3-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

18-(1-hydroxy-2-methylpropyl)-9-(3-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6-(2-methylpropyl)-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

[H]C1(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C)N(C)C(=O)C([H])(NC1=O)C(C)CC)C(O)C(C)C

InChI Identifier

InChI=1/C37H67N7O9/c1-15-22(7)28-37(53)43(13)25(10)35(51)44(14)27(17-21(6)18-45)32(48)38-26(16-19(2)3)36(52)42(12)24(9)34(50)41(11)23(8)31(47)40-29(33(49)39-28)30(46)20(4)5/h19-30,45-46H,15-18H2,1-14H3,(H,38,48)(H,39,49)(H,40,47)

InChI Key

NBEDEYCJHBUIIE-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	cecile.apel@cnrs.fr	CNRS-ICSN	APEL	2025-02-04	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
Comptonella drupacea		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	-0.12	ChemAxon
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	198.42 m³·mol⁻¹	ChemAxon
Polarizability	81 Å³	ChemAxon
Number of Rings	1	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 Comptonellin H (NP0350695)

MOL for NP0350695 (Comptonellin H)

3D MOL for NP0350695 (Comptonellin H)

3D SDF for NP0350695 (Comptonellin H)

3D-SDF for NP0350695 (Comptonellin H)

PDB for NP0350695 (Comptonellin H)

3D PDB for NP0350695 (Comptonellin H)

SMILES for NP0350695 (Comptonellin H)

INCHI for NP0350695 (Comptonellin H)

Structure for NP0350695 (Comptonellin H)

3D Structure for NP0350695 (Comptonellin H)