NP-MRD: Showing NP-Card for Noducyclamide A1 (NP0332608)

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Record Information

Version

2.0

Created at

2024-03-11 22:36:04 UTC

Updated at

2024-11-01 01:37:58 UTC

NP-MRD ID

NP0332608

Natural Product DOI

https://doi.org/10.57994/1868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Noducyclamide A1

Description

Noducyclamide A1 belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Noducyclamide A1 was first documented in 2024 (PMID: 38587271). Based on a literature review very few articles have been published on Noducyclamide A1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01072302302D          

 58 57  0  0  0  0            999 V2000
   10.9718    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9986    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4018    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1814    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8050    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5846    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2082    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9878    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1437    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9232    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5469    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9501    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3533    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1328    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7565    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5360    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6919    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4715    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0951    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8747    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4983    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2779    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9015    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6810    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3047    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0842    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7079    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4874    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6433    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4229    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5788    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3584    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5143    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2938    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4497    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2293    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3852    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1647    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3207   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1002   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2561   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0357   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1916   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9711   -3.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1270   -3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9066   -4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0625   -4.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8421   -5.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9980   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7775   -6.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4012   -5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1807   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3366   -6.7850    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 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
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END


  Mrv2104 01072302302D          

 58 57  0  0  0  0            999 V2000
   10.9718    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9986    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4018    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1814    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8050    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5846    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2082    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9878    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1437    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9232    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5469    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9501    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3533    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1328    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7565    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5360    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6919    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4715    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0951    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8747    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4983    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2779    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9015    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6810    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3047    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0842    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7079    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4874    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6433    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4229    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5788    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3584    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5143    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2938    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4497    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2293    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3852    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1647    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3207   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1002   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2561   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0357   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1916   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9711   -3.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1270   -3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9066   -4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0625   -4.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8421   -5.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9980   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7775   -6.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4012   -5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1807   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3366   -6.7850    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 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
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC=CCCCCCCCCCCCCCCCCCCCCCC=CCCCCC=CCCCCCCCCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C58H110/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,10,12,47,49,56,58H,1,4-9,11,13-46,48,50-55,57H2,2H3

> <INCHI_KEY>
OPCQXROWNQOGIN-UHFFFAOYSA-N

> <FORMULA>
C58H110

> <MOLECULAR_WEIGHT>
807.518

> <EXACT_MASS>
806.860753542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
119.62189845996139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octapentaconta-1,24,30,53-tetraene

> <JCHEM_LOGP>
24.858955516333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
272.0541

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
octapentaconta-1,24,30,53-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-23         0                                  
HETATM    1  C   UNK     0      20.481   7.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.645   8.506   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.264   9.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.719   8.506   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.883   9.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.339   9.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.503  10.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.958   9.514   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.122  10.522   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.577  10.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.868   8.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.323   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.488   9.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.943   8.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.107   9.514   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.562   9.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.726  10.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.181   9.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.345  10.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.801  10.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.092   8.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.547   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.711   9.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.166   8.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.330   9.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.785   9.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.949  10.018   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      55.405   9.514   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      56.569  10.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.024  10.018   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      59.188  11.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.643  10.522   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      60.934   9.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.389   8.506   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      62.680   6.994   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.136   6.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      64.427   4.978   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      65.882   4.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      66.173   2.961   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      67.628   2.457   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.919   0.945   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      69.374   0.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      69.665  -1.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      71.120  -1.576   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      71.411  -3.088   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      72.867  -3.592   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      73.158  -5.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      74.613  -5.608   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      74.904  -7.120   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      76.359  -7.625   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      76.650  -9.137   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      78.105  -9.641   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      78.396 -11.153   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      79.851 -11.657   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      81.015 -10.649   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      82.471 -11.153   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      82.762 -12.665   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₃N₁₁O₁₅

Average Mass

1184.4440 Da

Monoisotopic Mass

1183.68526 Da

IUPAC Name

octapentaconta-1,24,30,53-tetraene

Traditional Name

octapentaconta-1,24,30,53-tetraene

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1)C(C)(C)O

InChI Identifier

InChI=1S/C58H93N11O15/c1-10-11-12-13-14-15-35-25-46(74)62-39(20-21-45(59)73)56(82)69-30-38(72)27-44(69)57(83)68-29-37(71)26-43(68)53(79)64-42(24-34-16-18-36(70)19-17-34)51(77)63-41(23-32(4)5)52(78)66-48(33(6)7)54(80)67-49(58(8,9)84)55(81)65-40(22-31(2)3)50(76)60-28-47(75)61-35/h16-19,31-33,35,37-44,48-49,70-72,84H,10-15,20-30H2,1-9H3,(H2,59,73)(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,79)(H,65,81)(H,66,78)(H,67,80)/t35-,37-,38-,39+,40?,41-,42?,43+,44+,48?,49+/m1/s1

InChI Key

CJLCTYBXYUQFER-ZQMOVNBLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-03-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nodularia sp. NIES-3585		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Olefins

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	24.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	272.05 m³·mol⁻¹	ChemAxon
Polarizability	119.62 Å³	ChemAxon
Number of Rings	0	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

Mehjabin JJ, Phan CS, Okino T: Noducyclamides A1-A4, B1, and B2 from the Cyanobacterium Nodularia sp. NIES-3585. J Nat Prod. 2024 Apr 26;87(4):984-993. doi: 10.1021/acs.jnatprod.3c01272. Epub 2024 Apr 8. [PubMed:38587271 ]
DOI: 10.1021/acs.jnatprod.3c01272

Showing NP-Card for Noducyclamide A1 (NP0332608)

MOL for NP0332608 (Noducyclamide A1)

3D MOL for NP0332608 (Noducyclamide A1)

3D SDF for NP0332608 (Noducyclamide A1)

3D-SDF for NP0332608 (Noducyclamide A1)

PDB for NP0332608 (Noducyclamide A1)

3D PDB for NP0332608 (Noducyclamide A1)

SMILES for NP0332608 (Noducyclamide A1)

INCHI for NP0332608 (Noducyclamide A1)

Structure for NP0332608 (Noducyclamide A1)

3D Structure for NP0332608 (Noducyclamide A1)