NP-MRD: Showing NP-Card for 8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid (NP0248465)

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Record Information

Version

2.0

Created at

2022-09-07 10:44:27 UTC

Updated at

2022-09-07 10:44:27 UTC

NP-MRD ID

NP0248465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid

Description

126631-93-4, Also known as monascorubramine, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on 126631-93-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212442D          

 28 30  0  0  0  0            999 V2000
    1.2936    6.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    7.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    6.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    6.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    4.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6272    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1792    3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7769    0.2792    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    0.2275   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.0310   -1.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.7122   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -1.4629    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.3499    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   -1.9051    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.8169    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.5911    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    1.5381   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.3803   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.7029   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.0237   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    0.6290   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.6447    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    1.4534    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.2501    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.3029    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -1.4921    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -2.1620    2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -1.6736    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -0.4590    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    0.2852   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124    0.0272   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.9064   -2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    2.0487   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    2.3366   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    1.4231   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007    2.0359   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -1.5189   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -0.2648   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -0.6863    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -2.0184    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.9524   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -3.2023    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -2.8650    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.7531    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.9250    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.9239   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.7566    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    0.8502    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.2872   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.5721   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.5848   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.7628    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    2.6144   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    2.3183    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.2723    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.9089    4.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320   -3.1007    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -2.1812    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048   -0.8688   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254    0.6984   -3.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    2.7322   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    3.2427   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 22 17  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END


  Mrv1652309072212442D          

 28 30  0  0  0  0            999 V2000
    1.2936    6.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    7.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    6.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383    6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    6.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    4.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6272    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1792    3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCCN=C(O)OCC1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO4/c25-22(26)14-4-2-1-3-9-15-24-23(27)28-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21/h5-8,10-13,21H,1-4,9,14-16H2,(H,24,27)(H,25,26)

> <INCHI_KEY>
QZQXRZXYWVQWAY-UHFFFAOYSA-N

> <FORMULA>
C23H27NO4

> <MOLECULAR_WEIGHT>
381.472

> <EXACT_MASS>
381.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43917050226993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)octanoic acid

> <JCHEM_LOGP>
5.256566393020951

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.97659206011007

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.406703749783918

> <JCHEM_PKA_STRONGEST_BASIC>
2.968323823822648

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
108.7322

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-{[(9H-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       2.415  11.511   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.748  12.281   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.748  13.821   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.082  11.511   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.416  12.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.749  11.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.083  12.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.417  11.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.750  12.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.084  11.511   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.418  12.281   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      15.752  11.511   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.085  12.281   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.752   9.971   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.085   9.201   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.085   7.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.331   6.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.837   7.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.868   5.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.392   4.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.886   4.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.855   5.291   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.315   5.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.285   4.147   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.778   4.467   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.302   5.931   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.333   7.076   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.839   6.756   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   16                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
Monascorubramine	MeSH

Chemical Formula

C₂₃H₂₇NO₄

Average Mass

381.4720 Da

Monoisotopic Mass

381.19401 Da

IUPAC Name

8-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)octanoic acid

Traditional Name

8-{[(9H-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCN=C(O)OCC1C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H27NO4/c25-22(26)14-4-2-1-3-9-15-24-23(27)28-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21/h5-8,10-13,21H,1-4,9,14-16H2,(H,24,27)(H,25,26)

InChI Key

QZQXRZXYWVQWAY-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 fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Carbamic acid ester
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.26	ChemAxon
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	108.73 m³·mol⁻¹	ChemAxon
Polarizability	43.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

2036858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2756091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid (NP0248465)

MOL for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

3D MOL for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

3D SDF for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

3D-SDF for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

PDB for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

3D PDB for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

SMILES for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

INCHI for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

Structure for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)

3D Structure for NP0248465 (8-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}octanoic acid)