NP-MRD: Showing NP-Card for Dysibetaine PP (NP0026932)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:41:42 UTC

Updated at

2021-06-29 23:52:45 UTC

NP-MRD ID

NP0026932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dysibetaine PP

Provided By

JEOL Database JEOL Logo

Description

Dysibetaine PP is found in Dysidea herbacea. Dysibetaine PP was first documented in 2004 (Sakai, R., et al.). Based on a literature review very few articles have been published on (1R,2S,6S,9S)-2-methyl-7-oxo-2,8-diazatricyclo[6.4.0.0²,⁶]Dodecan-2-ium-9-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120413D          

 35 37  0  0  0  0            999 V2000
   -0.0836    1.5694   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.4888   -1.7462 N   0  3  2  0  0  4  0  0  0  0  0  0
    2.2424    1.0203   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9681    1.2231   -2.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5627    0.0261   -3.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.4566   -2.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3067   -1.8518   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.8423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.7363   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.8916   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537   -3.2527   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -4.1472    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.5348   -1.5782 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.4518   -2.5795    1.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1803   -1.2245    1.5802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3747   -0.0928    0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372   -0.4733   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967    2.1776   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1091   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.1859   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.2599   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.9385   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.1538   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.2830   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3118   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.7542   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4119   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -3.7660   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.5460    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.3689    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.9995    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.2806    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.8398    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.0626    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.4958   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  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
 17 16  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 17 35  1  6  0  0  0
 17  2  1  0  0  0  0
  6 27  1  6  0  0  0
  6  7  1  0  0  0  0
  2  1  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  2  1  0  0  0  0
 11 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 28  1  1  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  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
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  2   2   1  13  -1
M  END

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0836    1.5694   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.4888   -1.7462 N   0  0  2  0  0  4  0  0  0  0  0  0
    2.2424    1.0203   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.2231   -2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.0261   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.4566   -2.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3067   -1.8518   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.8423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.7363   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.8916   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537   -3.2527   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -4.1472    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.5348   -1.5782 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4518   -2.5795    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.2245    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.0928    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -0.4733   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967    2.1776   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1091   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.1859   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.2599   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.9385   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.1538   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.2830   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3118   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.7542   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4119   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -3.7660   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.5460    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.3689    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.9995    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.2806    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.8398    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.0626    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.4958   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 17 16  1  0
 10 11  1  0
  9 10  1  0
 17 35  1  6
 17  2  1  0
  6 27  1  6
  6  7  1  0
  2  1  1  6
  9  7  1  0
  7  8  2  0
  6  2  1  0
 11 12  2  0
 10 14  1  0
 11 13  1  0
 10 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  CHG  2   2   1  13  -1
M  END


  Mrv1652306192120413D          

 35 37  0  0  0  0            999 V2000
   -0.0836    1.5694   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.4888   -1.7462 N   0  3  2  0  0  4  0  0  0  0  0  0
    2.2424    1.0203   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9681    1.2231   -2.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5627    0.0261   -3.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.4566   -2.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3067   -1.8518   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.8423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.7363   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.8916   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537   -3.2527   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -4.1472    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.5348   -1.5782 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.4518   -2.5795    1.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1803   -1.2245    1.5802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3747   -0.0928    0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372   -0.4733   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967    2.1776   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1091   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.1859   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.2599   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.9385   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.1538   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.2830   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3118   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.7542   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4119   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -3.7660   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.5460    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.3689    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.9995    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.2806    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.8398    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.0626    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.4958   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  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
 17 16  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 17 35  1  6  0  0  0
 17  2  1  0  0  0  0
  6 27  1  6  0  0  0
  6  7  1  0  0  0  0
  2  1  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  2  1  0  0  0  0
 11 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 28  1  1  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  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
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  2   2   1  13  -1
M  END
> <DATABASE_ID>
NP0026932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])[N@+]12C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N1[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1

> <INCHI_KEY>
LEWGEDTVGDPLGM-RZGXBDKHSA-N

> <FORMULA>
C12H18N2O3

> <MOLECULAR_WEIGHT>
238.287

> <EXACT_MASS>
238.131742448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.26433761526362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,9S)-2-methyl-7-oxo-2,8-diazatricyclo[6.4.0.0^{2,6}]dodecan-2-ium-9-carboxylate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-3.770063181805079

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6444942898924886

> <JCHEM_PKA_STRONGEST_BASIC>
-6.516596756619116

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
82.5762

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,9S)-2-methyl-7-oxo-2,8-diazatricyclo[6.4.0.0^{2,6}]dodecan-2-ium-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0836    1.5694   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.4888   -1.7462 N   0  0  2  0  0  4  0  0  0  0  0  0
    2.2424    1.0203   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.2231   -2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.0261   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.4566   -2.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3067   -1.8518   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.8423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.7363   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.8916   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537   -3.2527   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -4.1472    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.5348   -1.5782 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4518   -2.5795    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.2245    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.0928    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -0.4733   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967    2.1776   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1091   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.1859   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.2599   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.9385   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.1538   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.2830   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3118   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.7542   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4119   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -3.7660   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.5460    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.3689    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.9995    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.2806    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.8398    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.0626    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.4958   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 17 16  1  0
 10 11  1  0
  9 10  1  0
 17 35  1  6
 17  2  1  0
  6 27  1  6
  6  7  1  0
  2  1  1  6
  9  7  1  0
  7  8  2  0
  6  2  1  0
 11 12  2  0
 10 14  1  0
 11 13  1  0
 10 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  CHG  2   2   1  13  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.084   1.569  -2.140  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.890   0.489  -1.746  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.242   1.020  -1.331  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.968   1.223  -2.644  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.563   0.026  -3.489  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -0.457  -2.945  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.307  -1.852  -2.340  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.751  -2.842  -2.894  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.838  -1.736  -1.046  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.334  -2.892  -0.281  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.154  -3.253  -0.652  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.692  -4.147   0.049  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.646  -2.535  -1.578  0.00  0.00           O-1
HETATM   14  C   UNK     0       0.452  -2.579   1.218  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.180  -1.224   1.580  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.375  -0.093   0.703  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.237  -0.473  -0.771  0.00  0.00           C+0
HETATM   18  H   UNK     0      -0.297   2.178  -1.257  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.002   1.109  -2.518  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.364   2.186  -2.924  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.758   0.260  -0.734  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.115   1.938  -0.750  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.648   2.154  -3.126  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.052   1.283  -2.510  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.480   0.312  -4.543  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.330  -0.754  -3.430  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.400  -0.412  -3.668  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.944  -3.766  -0.536  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.516  -2.546   1.488  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.002  -3.369   1.827  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.012  -1.000   2.635  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.269  -1.281   1.459  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.160   0.840   0.913  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.421   0.063   0.987  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.823  -0.496  -1.035  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    3   17    1    6                                             
CONECT    3    2    4   21   22                                             
CONECT    4    3    5   23   24                                             
CONECT    5    4    6   25   26                                             
CONECT    6    5   27    7    2                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   17   10    7                                                  
CONECT   10   11    9   14   28                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   10   29   30                                             
CONECT   15   14   16   31   32                                             
CONECT   16   15   17   33   34                                             
CONECT   17    9   16   35    2                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28   10                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

RDKit          3D

35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0836    1.5694   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.4888   -1.7462 N   0  0  2  0  0  4  0  0  0  0  0  0
    2.2424    1.0203   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.2231   -2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.0261   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.4566   -2.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3067   -1.8518   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.8423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.7363   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.8916   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537   -3.2527   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -4.1472    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.5348   -1.5782 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4518   -2.5795    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.2245    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.0928    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -0.4733   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967    2.1776   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1091   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.1859   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.2599   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.9385   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.1538   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.2830   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3118   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.7542   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4119   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -3.7660   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.5460    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.3689    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.9995    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.2806    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.8398    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.0626    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.4958   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 17 16  1  0
 10 11  1  0
  9 10  1  0
 17 35  1  6
 17  2  1  0
  6 27  1  6
  6  7  1  0
  2  1  1  6
  9  7  1  0
  7  8  2  0
  6  2  1  0
 11 12  2  0
 10 14  1  0
 11 13  1  0
 10 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  CHG  2   2   1  13  -1
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,6S,9S)-2-Methyl-7-oxo-2,8-diazatricyclo[6.4.0.0,]dodecan-2-ium-9-carboxylic acid	Generator

Chemical Formula

C₁₂H₁₈N₂O₃

Average Mass

238.2870 Da

Monoisotopic Mass

238.13174 Da

IUPAC Name

(1R,2S,6S,9S)-2-methyl-7-oxo-2,8-diazatricyclo[6.4.0.0^{2,6}]dodecan-2-ium-9-carboxylate

Traditional Name

(1R,2S,6S,9S)-2-methyl-7-oxo-2,8-diazatricyclo[6.4.0.0^{2,6}]dodecan-2-ium-9-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])[N@+]12C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N1[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([O-])=O

InChI Identifier

InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1

InChI Key

LEWGEDTVGDPLGM-RZGXBDKHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, 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
Dysidea herbacea	JEOL database	Sakai, R., et al, J. Org. Chem. 69, 1180 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid or derivatives
Imidazopyridine
Piperidinecarboxylic acid
Imidazolidinone
Piperidine
N-alkylpyrrolidine
Imidazolidine
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid salt
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic salt
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.22	ALOGPS
logP	-3.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.58 m³·mol⁻¹	ChemAxon
Polarizability	24.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

9554326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11379412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sakai, R., et al. (2004). Sakai, R., et al, J. Org. Chem. 69, 1180 (2004). J. Org. Chem..

Showing NP-Card for Dysibetaine PP (NP0026932)

MOL for NP0026932 (Dysibetaine PP)

3D MOL for NP0026932 (Dysibetaine PP)

3D SDF for NP0026932 (Dysibetaine PP)

3D-SDF for NP0026932 (Dysibetaine PP)

PDB for NP0026932 (Dysibetaine PP)

3D PDB for NP0026932 (Dysibetaine PP)

SMILES for NP0026932 (Dysibetaine PP)

INCHI for NP0026932 (Dysibetaine PP)

Structure for NP0026932 (Dysibetaine PP)

3D Structure for NP0026932 (Dysibetaine PP)