NP-MRD: Showing NP-Card for haliclorensin B (NP0039098)

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Record Information

Version

2.0

Created at

2021-06-20 21:37:22 UTC

Updated at

2021-06-30 00:12:15 UTC

NP-MRD ID

NP0039098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

haliclorensin B

Provided By

JEOL Database JEOL Logo

Description

Haliclorensin B belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). haliclorensin B is found in Haliclona tulearensis. haliclorensin B was first documented in 2010 (PMID: 19894692). Based on a literature review very few articles have been published on haliclorensin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 43 44  0  0  0  0            999 V2000
    0.0138   -1.3113   -3.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.1870   -2.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5693    0.2180   -1.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8605    0.6012   -1.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8950    1.8301   -0.2165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3922    1.5637    1.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4417    0.8962    2.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8335    0.3254    3.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5995   -1.1873    3.3692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4077   -1.5569    2.3506 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.0339   -1.8619    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.1516    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.2362    0.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5718   -2.5592    1.8499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.5488    2.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3560   -2.3547   -1.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424   -2.2698   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2530   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5152   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.2903   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.3056   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.9638   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.2315   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.8388   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.6220   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.2173   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.9781    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    2.5270    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.6639    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1240    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.8466    3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.5256    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.7202    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.5308    4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.8498    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.0177   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.2808    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.5394    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.5682    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8053    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.5361    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -2.4735   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.2985   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 16  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 11 35  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
  2 20  1  6  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  CHG  1  10   1
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.0138   -1.3113   -3.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.1870   -2.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5693    0.2180   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.6012   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.8301   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5637    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.8962    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.3254    3.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -1.1873    3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.5569    2.3506 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0339   -1.8619    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.1516    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.2362    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -2.5592    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.5488    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.3547   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.2698   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2530   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5152   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.2903   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.3056   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.9638   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.2315   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.8388   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.6220   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.2173   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.9781    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    2.5270    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.6639    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1240    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.8466    3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.5256    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.7202    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.5308    4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.8498    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.0177   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.2808    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.5394    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.5682    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8053    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.5361    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -2.4735   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.2985   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0
 13 12  1  0
  2  3  1  0
 14 15  1  0
  3  4  1  0
 15 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  6  7  1  0
  7  8  1  0
 12 16  1  0
 10  9  1  0
  8  9  1  0
 13 14  1  0
  2  1  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 11 35  1  0
 16 42  1  0
 16 43  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  CHG  1  10   1
M  END


  Mrv1652306202123373D          

 43 44  0  0  0  0            999 V2000
    0.0138   -1.3113   -3.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.1870   -2.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5693    0.2180   -1.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8605    0.6012   -1.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8950    1.8301   -0.2165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3922    1.5637    1.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4417    0.8962    2.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8335    0.3254    3.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5995   -1.1873    3.3692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4077   -1.5569    2.3506 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.0339   -1.8619    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.1516    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.2362    0.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5718   -2.5592    1.8499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.5488    2.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3560   -2.3547   -1.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424   -2.2698   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2530   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5152   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.2903   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.3056   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.9638   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.2315   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.8388   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.6220   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.2173   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.9781    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    2.5270    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.6639    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1240    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.8466    3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.5256    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.7202    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.5308    4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.8498    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.0177   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.2808    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.5394    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.5682    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8053    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.5361    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -2.4735   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.2985   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 16  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 11 35  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
  2 20  1  6  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
NP0039098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=[N+]2C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H27N2/c1-14-8-5-3-2-4-6-9-15-10-7-11-16(12-14)13-15/h13-14H,2-12H2,1H3/q+1/t14-/m0/s1

> <INCHI_KEY>
RRYZSUIWWKSJNC-AWEZNQCLSA-N

> <FORMULA>
C14H27N2

> <MOLECULAR_WEIGHT>
223.383

> <EXACT_MASS>
223.216875298

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
27.522011019594345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-9-methyl-1lambda5,11-diazabicyclo[9.3.1]pentadec-1(15)-en-1-ylium

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.8803151538050795

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0393256140488516

> <JCHEM_POLAR_SURFACE_AREA>
6.25

> <JCHEM_REFRACTIVITY>
81.1462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-methyl-1lambda5,11-diazabicyclo[9.3.1]pentadec-1(15)-en-1-ylium

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.0138   -1.3113   -3.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.1870   -2.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5693    0.2180   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.6012   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.8301   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5637    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.8962    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.3254    3.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -1.1873    3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.5569    2.3506 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0339   -1.8619    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.1516    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.2362    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -2.5592    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.5488    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.3547   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.2698   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2530   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5152   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.2903   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.3056   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.9638   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.2315   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.8388   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.6220   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.2173   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.9781    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    2.5270    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.6639    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1240    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.8466    3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.5256    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.7202    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.5308    4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.8498    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.0177   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.2808    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.5394    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.5682    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8053    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.5361    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -2.4735   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.2985   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0
 13 12  1  0
  2  3  1  0
 14 15  1  0
  3  4  1  0
 15 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  6  7  1  0
  7  8  1  0
 12 16  1  0
 10  9  1  0
  8  9  1  0
 13 14  1  0
  2  1  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 11 35  1  0
 16 42  1  0
 16 43  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  CHG  1  10   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.014  -1.311  -3.496  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.750  -1.187  -2.160  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.569   0.218  -1.546  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.861   0.601  -1.140  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.895   1.830  -0.217  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.392   1.564   1.211  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.442   0.896   2.109  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.834   0.325   3.400  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.600  -1.187   3.369  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.408  -1.557   2.351  0.00  0.00           N+1
HETATM   11  C   UNK     0       0.034  -1.862   1.121  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.871  -2.152   0.139  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.321  -2.236   0.391  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.572  -2.559   1.850  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.836  -1.549   2.706  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.356  -2.355  -1.237  0.00  0.00           C+0
HETATM   17  H   UNK     0       0.242  -2.270  -3.975  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.072  -1.253  -3.366  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.317  -0.515  -4.184  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.823  -1.290  -2.373  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.244   0.306  -0.690  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.930   0.964  -2.267  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.383  -0.232  -0.665  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.426   0.839  -2.049  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.282   2.622  -0.665  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.920   2.217  -0.172  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.530   0.978   1.193  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.127   2.527   1.666  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.177   1.664   2.382  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.001   0.124   1.572  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.098   0.847   3.651  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.534   0.526   4.220  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.535  -1.720   3.162  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.250  -1.531   4.349  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.026  -1.850   0.898  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.751  -3.018  -0.244  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.781  -1.281   0.119  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.644  -2.539   2.067  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.204  -3.568   2.072  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.951  -1.805   3.765  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.225  -0.536   2.554  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.733  -2.474  -1.202  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.762  -3.299  -1.620  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2   16    3    1   20                                             
CONECT    3    2    4   21   22                                             
CONECT    4    3    5   23   24                                             
CONECT    5    4    6   25   26                                             
CONECT    6    5    7   27   28                                             
CONECT    7    6    8   29   30                                             
CONECT    8    7    9   31   32                                             
CONECT    9   10    8   33   34                                             
CONECT   10   15   11    9                                                  
CONECT   11   10   12   35                                                  
CONECT   12   13   11   16                                                  
CONECT   13   12   14   36   37                                             
CONECT   14   15   13   38   39                                             
CONECT   15   14   10   40   41                                             
CONECT   16    2   12   42   43                                             
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
    0.0138   -1.3113   -3.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.1870   -2.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5693    0.2180   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.6012   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.8301   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5637    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.8962    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.3254    3.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -1.1873    3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.5569    2.3506 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0339   -1.8619    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.1516    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.2362    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -2.5592    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.5488    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.3547   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.2698   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2530   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5152   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.2903   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.3056   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.9638   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.2315   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.8388   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.6220   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.2173   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.9781    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    2.5270    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.6639    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1240    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.8466    3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.5256    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.7202    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.5308    4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.8498    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.0177   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.2808    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.5394    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.5682    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8053    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.5361    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -2.4735   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.2985   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0
 13 12  1  0
  2  3  1  0
 14 15  1  0
  3  4  1  0
 15 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  6  7  1  0
  7  8  1  0
 12 16  1  0
 10  9  1  0
  8  9  1  0
 13 14  1  0
  2  1  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 11 35  1  0
 16 42  1  0
 16 43  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  CHG  1  10   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₇N₂

Average Mass

223.3830 Da

Monoisotopic Mass

223.21688 Da

IUPAC Name

(9S)-9-methyl-1lambda5,11-diazabicyclo[9.3.1]pentadec-1(15)-en-1-ylium

Traditional Name

(9S)-9-methyl-1lambda5,11-diazabicyclo[9.3.1]pentadec-1(15)-en-1-ylium

CAS Registry Number

Not Available

SMILES

[H]C1=[N+]2C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C14H27N2/c1-14-8-5-3-2-4-6-9-15-10-7-11-16(12-14)13-15/h13-14H,2-12H2,1H3/q+1/t14-/m0/s1

InChI Key

RRYZSUIWWKSJNC-AWEZNQCLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD (4:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haliclona tulearensis	JEOL database	Sorek, H., et al, J. Nat. Prod., 73, 456 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Azacycle
Carboximidamide
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.12	ALOGPS
logP	-0.88	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-0.039	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.15 m³·mol⁻¹	ChemAxon
Polarizability	27.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

24685186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46878860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sorek H, Rudi A, Aknin M, Gaydou EM, Kashman Y: Isohalitulin and haliclorensins B and C, three marine alkaloids from Haliclona tulearensis. J Nat Prod. 2010 Mar 26;73(3):456-8. doi: 10.1021/np900500c. [PubMed:19894692 ]
Sorek, H., et al. (2010). Sorek, H., et al, J. Nat. Prod., 73, 456 (2010). J. Nat. Prod..

Showing NP-Card for haliclorensin B (NP0039098)

MOL for NP0039098 (haliclorensin B)

3D MOL for NP0039098 (haliclorensin B)

3D SDF for NP0039098 (haliclorensin B)

3D-SDF for NP0039098 (haliclorensin B)

PDB for NP0039098 (haliclorensin B)

3D PDB for NP0039098 (haliclorensin B)

SMILES for NP0039098 (haliclorensin B)

INCHI for NP0039098 (haliclorensin B)

Structure for NP0039098 (haliclorensin B)

3D Structure for NP0039098 (haliclorensin B)