NP-MRD: Showing NP-Card for 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (NP0136295)

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Record Information

Version

2.0

Created at

2022-05-12 15:10:52 UTC

Updated at

2022-05-12 15:10:52 UTC

NP-MRD ID

NP0136295

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide

Description

5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304062013122D          

 26 28  0  0  0  0            999 V2000
    4.4491    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780    3.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1636    2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5925    2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3070    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 15 14  1  1  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  1  0  0  0
 20 25  1  6  0  0  0
 17 26  1  6  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.7430   -0.3199   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -0.2866   -0.9815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2543   -0.5077   -1.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8066    0.7301   -2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    1.0825   -2.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.5440   -3.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -1.1309   -1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -0.6843    0.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7882    0.6859    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.2895    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.6949    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    3.3262    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    2.6086    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.2319    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    0.4173    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.0622    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1028   -0.7307   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -0.5817   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.6838   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    1.2038   -1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.1743    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.6094    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -1.0874    0.9578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8886   -2.2220    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -1.3930    0.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6811   -1.5282    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    0.2952   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    0.1606   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -1.3473   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    0.6995   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -1.2140   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.2401   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -1.2735    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    3.2230    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.4162    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    3.1100    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.0287    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -0.4879    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -0.5328    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.2525   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.7762    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -0.4951   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -1.4659   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.4735    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.1814    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -2.9878    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -2.6078    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -1.8111    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -2.3593   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -0.7084    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -2.5195    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -1.5511    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  2  0
  8  7  1  0
  7  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
  2 25  1  0
 22 10  1  0
 21 16  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 25 49  1  6
 23 45  1  1
 24 46  1  0
 24 47  1  0
 24 48  1  0
  8 33  1  1
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
  3 31  1  6
  2 30  1  1
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 32  1  0
M  END


  Mrv1652304062013122D          

 26 28  0  0  0  0            999 V2000
    4.4491    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780    3.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1636    2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5925    2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3070    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 15 14  1  1  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  1  0  0  0
 20 25  1  6  0  0  0
 17 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0136295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1

> <INCHI_KEY>
GZLRAFFGSYXMES-UAISQINXSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.685461637679694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.7866037379999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872102378393403

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311484398213483

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
93.1091

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       8.305   1.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.971  -1.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.305  -2.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.639  -1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.639   0.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.638  -2.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.304  -1.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.143   0.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.637   0.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.867  -0.747   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.897  -1.891   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.335  -0.908   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.305   2.585   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.639   3.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.972   5.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.639   4.895   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.972   2.585   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.306   3.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.306   4.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.640   2.585   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.973   3.355   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.640   1.045   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.972   7.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.640   5.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.305   5.665   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    8   11                                                       
CONECT   13   11                                                            
CONECT   14    1   15                                                       
CONECT   15   14   17   18                                                  
CONECT   16   17   20   24                                                  
CONECT   17   15   16   26                                                  
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   16   19   25                                                  
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16                                                            
CONECT   25   20                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronide	Generator
5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₆O₆

Average Mass

362.4168 Da

Monoisotopic Mass

362.17294 Da

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1

InChI Key

GZLRAFFGSYXMES-UAISQINXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Pyran
Oxane
Tetrahydrofuran
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.21	ALOGPS
logP	3.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.11 m³·mol⁻¹	ChemAxon
Polarizability	38.69 Å³	ChemAxon
Number of Rings	3	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

HMDB0059991

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

124202062

PDB ID

Not Available

ChEBI ID

88746

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (NP0136295)

MOL for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D MOL for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D SDF for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D-SDF for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

PDB for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D PDB for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

SMILES for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

INCHI for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

Structure for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D Structure for NP0136295 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)