NP-MRD: Showing NP-Card for 2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid (NP0193634)

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Record Information

Version

2.0

Created at

2022-09-04 11:08:03 UTC

Updated at

2022-09-04 11:08:03 UTC

NP-MRD ID

NP0193634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid

Description

2-Hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}methyl)-3-methylbutanoic acid belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Based on a literature review very few articles have been published on 2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}methyl)-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213082D          

 26 26  0  0  0  0            999 V2000
    5.5691    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    8.5713    2.2076   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.4061    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    2.1992    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    1.4129    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.0047    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.2353    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.1955   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.9578    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.2157    1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.4411   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -1.2962   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -0.6224   -2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.9381   -1.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.3869   -3.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -2.0342   -0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2990   -0.7454   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -0.6776    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1076   -1.6829    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.9131    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.2147    2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -1.9330    3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    0.6782    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    1.8049    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430    0.9669   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -2.2378    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -2.9338    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    3.1843    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    2.3585   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922    1.6224   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272    1.2740    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429    0.4263   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    3.1640    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    2.3633   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.1660    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    1.2303   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.0190    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.0752   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.1094   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -3.2199   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.6769   -3.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -1.5905   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -2.9392   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -0.5248   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.0627   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -1.9188   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -2.8810    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.6774    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    1.8829    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.8857    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    2.7501    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021    1.6824    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    1.4877   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    0.0364   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 22  1  0
 22 23  1  0
 22 24  1  0
 17 19  1  0
 19 21  1  0
 19 20  2  0
 15 25  1  0
 25 26  2  0
 25 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  6
 16 43  1  0
 16 44  1  0
 18 45  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 21 46  1  0
M  END


  Mrv1652309042213082D          

 26 26  0  0  0  0            999 V2000
    5.5691    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0193634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C=C\C(=O)C1=C(O)N(C)C(CC(O)(C(C)C)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,23,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+

> <INCHI_KEY>
HRDRAOYZFZZWSU-XBLVEGMJSA-N

> <FORMULA>
C19H27NO6

> <MOLECULAR_WEIGHT>
365.426

> <EXACT_MASS>
365.183837593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.24684453472956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}methyl)-3-methylbutanoic acid

> <JCHEM_LOGP>
3.4981826883333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.908539656425228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.116410756999855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0464736264070864

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
109.17539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2H-pyrrol-2-yl}methyl)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.396   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.062   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.728   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.395   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.986   0.157   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.679  -1.214   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.584  -2.460   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.305   0.193   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.308  -2.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.715  -3.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.062  -3.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.651   1.651   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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   10   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}methyl)-3-methylbutanoate	Generator

Chemical Formula

C₁₉H₂₇NO₆

Average Mass

365.4260 Da

Monoisotopic Mass

365.18384 Da

IUPAC Name

2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}methyl)-3-methylbutanoic acid

Traditional Name

2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2H-pyrrol-2-yl}methyl)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C(=O)C1=C(O)N(C)C(CC(O)(C(C)C)C(O)=O)C1=O

InChI Identifier

InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,23,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+

InChI Key

HRDRAOYZFZZWSU-XBLVEGMJSA-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 heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Hydroxy acid
Alpha-hydroxy acid
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Pyrroline
Enone
Acryloyl-group
Cyclic ketone
Ketone
Ketene acetal or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.5	ChemAxon
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.18 m³·mol⁻¹	ChemAxon
Polarizability	39.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

4948324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6444408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid (NP0193634)

MOL for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

3D MOL for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

3D SDF for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

3D-SDF for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

PDB for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

3D PDB for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

SMILES for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

INCHI for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

Structure for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)

3D Structure for NP0193634 (2-hydroxy-2-({5-hydroxy-1-methyl-4-[(2e,4e)-octa-2,4-dienoyl]-3-oxo-2h-pyrrol-2-yl}methyl)-3-methylbutanoic acid)