NP-MRD: Showing NP-Card for 2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one (NP0322075)

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Record Information

Version

2.0

Created at

2022-09-12 00:38:41 UTC

Updated at

2022-09-12 00:38:42 UTC

NP-MRD ID

NP0322075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one

Description

6-(Hexadec-6-enoyl)-7-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-5-one belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 6-(hexadec-6-enoyl)-7-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202382D          

 27 28  0  0  0  0            999 V2000
   10.5730   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7164   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4309   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1454   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5743   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0033   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7177   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4322   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1467   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8611   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5756   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0046   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7582   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9298   -0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3103   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1172   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2035   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4498   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8978   -2.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0908   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4777   -3.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
    8.5402    0.2909   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.1200   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -1.4569   -2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   -1.8151   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -1.1178   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.2829    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.9024    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.8902    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.5220    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    0.8116    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    0.2420    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.1804    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.8463    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.6513    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    1.2484    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    1.2172    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288    1.7684    2.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    0.7287    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.8222    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1097    1.3988    0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.2672   -1.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1947   -0.9109   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6310   -1.5703   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -1.1259   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -0.3604   -1.5451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.0155   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -0.3476   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328   -0.1305   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    1.4018   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5163   -0.0231   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.6573   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -0.1285   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696   -2.2152   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.6099   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -2.9222   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080   -1.8201   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -1.7045    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.2147   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    0.9193   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    0.2685    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    0.3538    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.9530    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.4876   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.1042   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    1.6718    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    2.5530    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    0.7495    3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.2511    3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.6582    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.8902    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.2314    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    1.8952    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -0.4423    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.2275    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.8853    3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    2.3532    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382    2.2830    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844    1.0440   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1176   -1.5565   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2091   -0.5197   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187   -2.6563   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796   -1.1120   -3.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.5026   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -2.0196   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 25 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
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  6 40  1  0
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  8 43  1  0
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 20 57  1  0
 21 58  1  6
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
M  END


  Mrv1652309122202382D          

 27 28  0  0  0  0            999 V2000
   10.5730   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7164   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4309   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1454   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5743   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0033   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7177   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4322   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1467   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8611   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5756   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0046   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7582   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9298   -0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3103   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1172   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2035   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4498   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8978   -2.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0908   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4777   -3.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=CCCCCC(=O)C1=C(O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,19,26H,2-9,12-18H2,1H3

> <INCHI_KEY>
VSRFLISPWPFUNO-UHFFFAOYSA-N

> <FORMULA>
C23H37NO3

> <MOLECULAR_WEIGHT>
375.553

> <EXACT_MASS>
375.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.553575970745854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hexadec-6-enoyl)-7-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-5-one

> <JCHEM_LOGP>
5.627390801000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.551593423964256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9210795696927154

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0177375034889016

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
112.37929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      19.736  -3.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.070  -2.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.404  -3.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.737  -2.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.071  -3.198   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.405  -2.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.738  -3.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.072  -2.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.406  -3.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.739  -2.428   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.073  -3.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.407  -2.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.740  -3.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.074  -2.428   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.408  -3.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.741  -2.428   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      39.741  -0.888   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      41.075  -3.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.482  -2.571   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      42.802  -1.065   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.512  -3.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.019  -4.036   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.180  -5.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.773  -6.194   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      42.742  -5.049   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      41.236  -4.729   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      40.092  -5.760   0.000  0.00  0.00           O+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₇NO₃

Average Mass

375.5530 Da

Monoisotopic Mass

375.27734 Da

IUPAC Name

6-(hexadec-6-enoyl)-7-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-5-one

Traditional Name

2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=CCCCCC(=O)C1=C(O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,19,26H,2-9,12-18H2,1H3

InChI Key

VSRFLISPWPFUNO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Vinylogous acid
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Lactam
Ketone
Carboxamide group
Azacycle
Enol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	5.63	ChemAxon
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.38 m³·mol⁻¹	ChemAxon
Polarizability	46.55 Å³	ChemAxon
Number of Rings	2	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

162816706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one (NP0322075)

MOL for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

3D MOL for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

3D SDF for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

3D-SDF for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

PDB for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

3D PDB for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

SMILES for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

INCHI for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

Structure for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)

3D Structure for NP0322075 (2-(hexadec-6-enoyl)-1-hydroxy-5,6,7,7a-tetrahydropyrrolizin-3-one)