NP-MRD: Showing NP-Card for (2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid (NP0155764)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 12:53:01 UTC

Updated at

2022-09-02 12:53:01 UTC

NP-MRD ID

NP0155764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid

Description

(2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H,6H,7H-furo[2,3-f]isoindol-6-yl]pentanedioic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H,6H,7H-furo[2,3-f]isoindol-6-yl]pentanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214532D          

 28 30  0  0  1  0            999 V2000
    8.6405    9.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    9.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8780    9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    9.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    8.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    8.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8200    8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    7.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    7.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    7.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    5.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    4.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    4.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4190    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    4.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    7.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 28  1  0  0  0  0
  6 28  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.3748   -1.7881   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -0.4729   -0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3239    0.4116   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    0.0665   -2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    1.6999   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    0.1845    0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5817    0.4515   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.2675   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.3789    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.6428    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -0.2808    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.3612    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    0.6313   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.2881   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.6658   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    0.1327    1.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567    0.1504    1.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4340   -0.4912    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   -0.5070    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -1.1651   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -0.7683   -2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -2.2207   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095    1.5433    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    1.9250    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    2.5603    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.4241    1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.9739    2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -0.6349    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -1.7246   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.0923   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -2.6038   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.6653    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    2.2747   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.1409    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    1.4781   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -0.2657   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.1432    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    1.4970   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    0.2035   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.7482   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.3851    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.5601   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.0205   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    0.5369    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -0.9658    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587   -2.4436    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    3.4000    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 28  1  0
  9 10  1  0
 10 11  2  0
 11 26  1  0
 26 27  2  0
 26 16  1  0
 16 15  1  0
 15 12  1  0
 12 13  2  0
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 17 23  1  0
 23 25  1  0
 23 24  2  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
 28  6  1  0
 12 11  1  0
 13  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  6 34  1  1
  7 35  1  0
  7 36  1  0
 10 37  1  0
 15 39  1  0
 15 40  1  0
 14 38  1  0
 17 41  1  1
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 25 47  1  0
  5 33  1  0
M  END


  Mrv1652309022214532D          

 28 30  0  0  1  0            999 V2000
    8.6405    9.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    9.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8780    9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    9.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    8.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    8.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8200    8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    7.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    7.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    7.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    5.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    4.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    4.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4190    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    4.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    7.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 28  1  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H]1CC2=C(O1)C=C1C(=O)N(CC1=C2O)[C@H](CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO9/c1-7(17(24)25)12-5-9-13(28-12)4-8-10(15(9)22)6-19(16(8)23)11(18(26)27)2-3-14(20)21/h4,7,11-12,22H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)(H,26,27)/t7-,11-,12-/m1/s1

> <INCHI_KEY>
LUQQOGMISYEYQI-NZXMKCKXSA-N

> <FORMULA>
C18H19NO9

> <MOLECULAR_WEIGHT>
393.348

> <EXACT_MASS>
393.105981196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.572258299026984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H,6H,7H-furo[2,3-f]isoindol-6-yl]pentanedioic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6124637006666669

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2608046023860453

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7084706178502507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8930254625656509

> <JCHEM_POLAR_SURFACE_AREA>
161.67

> <JCHEM_REFRACTIVITY>
91.63569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H-furo[2,3-f]isoindol-6-yl]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.129  18.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.899  17.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.439  17.060   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.209  18.394   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      19.209  15.727   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.129  15.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.597  15.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.277  14.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.611  13.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.611  11.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.277  10.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.943  11.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.943  13.289   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.610  14.059   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.799  10.719   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.425   9.312   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.655   7.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.115   7.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.345   6.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.805   6.645   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.035   5.311   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.035   7.978   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.425   6.645   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.965   6.645   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.655   5.311   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.957   9.473   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.987   8.329   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.755  14.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   16   11   27                                                  
CONECT   27   26                                                            
CONECT   28    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(2R)-2-[(1R)-1-Carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H,6H,7H-furo[2,3-F]isoindol-6-yl]pentanedioate	Generator

Chemical Formula

C₁₈H₁₉NO₉

Average Mass

393.3480 Da

Monoisotopic Mass

393.10598 Da

IUPAC Name

(2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H,6H,7H-furo[2,3-f]isoindol-6-yl]pentanedioic acid

Traditional Name

(2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-2H,3H,5H-furo[2,3-f]isoindol-6-yl]pentanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H]1CC2=C(O1)C=C1C(=O)N(CC1=C2O)[C@H](CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H19NO9/c1-7(17(24)25)12-5-9-13(28-12)4-8-10(15(9)22)6-19(16(8)23)11(18(26)27)2-3-14(20)21/h4,7,11-12,22H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)(H,26,27)/t7-,11-,12-/m1/s1

InChI Key

LUQQOGMISYEYQI-NZXMKCKXSA-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 glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Indolyl carboxylic acid derivative
Isoindolone
Coumaran
Tricarboxylic acid or derivatives
Isoindole or derivatives
Isoindole
Isoindoline
Indole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.7	ALOGPS
logP	0.61	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.64 m³·mol⁻¹	ChemAxon
Polarizability	38.57 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	Yes	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

162917908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid (NP0155764)

MOL for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

3D MOL for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

3D SDF for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

3D-SDF for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

PDB for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

3D PDB for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

SMILES for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

INCHI for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

Structure for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)

3D Structure for NP0155764 ((2r)-2-[(2r)-2-[(1r)-1-carboxyethyl]-4-hydroxy-7-oxo-2h,3h,5h-furo[2,3-f]isoindol-6-yl]pentanedioic acid)