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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:09:05 UTC

Update Date

2019-07-23 07:15:27 UTC

HMDB ID

HMDB0060950

Secondary Accession Numbers

HMDB60950

Metabolite Identification

Common Name

fluvoxamino acid

Description

fluvoxamino acid is a metabolite of fluvoxamine. Fluvoxamine (brand name Luvox) is an antidepressant which functions as a selective serotonin reuptake inhibitor (SSRI). Fluvoxamine was first approved by the U.S. Food and Drug Administration (FDA) in 1993 for the treatment of obsessive compulsive disorder (OCD). Fluvoxamine CR (controlled release) is approved to treat social anxiety disorder. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060950
     RDKit          3D
fluvoxamino acid
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.2861    4.1755   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.1553    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.8116   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.9715    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.4934    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.2320    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -1.3483   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.6971   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -3.1879   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.9477    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -4.0738    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -4.4415    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.0006    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.5869    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.9096    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.6474    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.0001    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.4092    1.5617 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.3697    0.5043 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    0.5409   -0.6446 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.0573   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.2597   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    3.8777   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    4.9961    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    3.1445    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    3.3953    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.4420   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7964   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -2.1719   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.8975   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.6192    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.0978   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -3.4782   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -3.4174   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -5.1698    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.7672    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.3819    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.1904   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.6986   -1.6344 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
M  END


  Mrv0541 07091309092D          

 22 22  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060950

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H17F3N2O3/c15-14(16,17)11-6-4-10(5-7-11)12(19-22-9-8-18)2-1-3-13(20)21/h4-7H,1-3,8-9,18H2,(H,20,21)/b19-12+

> <INCHI_KEY>
KUIZEDQDELAFQK-XDHOZWIPSA-N

> <FORMULA>
C14H17F3N2O3

> <MOLECULAR_WEIGHT>
318.2916

> <EXACT_MASS>
318.119127035

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.20014016183567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
0.004115896231511975

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.731848875284995

> <JCHEM_PKA_STRONGEST_BASIC>
9.163031092320518

> <JCHEM_POLAR_SURFACE_AREA>
84.91

> <JCHEM_REFRACTIVITY>
74.18260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060950
     RDKit          3D
fluvoxamino acid
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.2861    4.1755   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.1553    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.8116   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.9715    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.4934    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.2320    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -1.3483   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.6971   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -3.1879   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.9477    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -4.0738    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -4.4415    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.0006    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.5869    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.9096    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.6474    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.0001    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.4092    1.5617 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.3697    0.5043 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    0.5409   -0.6446 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.0573   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.2597   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    3.8777   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    4.9961    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    3.1445    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    3.3953    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.4420   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7964   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -2.1719   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.8975   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.6192    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.0978   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -3.4782   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -3.4174   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -5.1698    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.7672    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.3819    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.1904   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.6986   -1.6344 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -5.335   7.700   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -6.875   6.160   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -3.795   6.160   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   12                                                       
CONECT    3    1   13                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   18                                                       
CONECT    9    8   22                                                       
CONECT   10    4    5   12                                                  
CONECT   11    6    7   14                                                  
CONECT   12    2   10   19                                                  
CONECT   13    3   20   21                                                  
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    8                                                            
CONECT   19   12   22                                                       
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22    9   19                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0060950
HETATM    1  N1  UNL     1      -3.286   4.176  -0.120  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.730   3.155   0.676  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.703   1.812  -0.038  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.023   0.972   1.007  1.00  0.00           O  
HETATM    5  N2  UNL     1      -0.909   0.493   0.648  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.152  -0.232   0.104  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.539  -1.348  -0.735  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.971  -1.697  -0.892  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.087  -3.188  -1.262  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.990  -3.948   0.032  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.182  -4.074   0.585  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.909  -4.442   0.589  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.306  -0.001   0.286  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.810   0.587   1.432  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.148   0.910   1.510  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.012   0.647   0.456  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.443   1.000   0.506  1.00  0.00           C  
HETATM   18  F1  UNL     1       6.082   0.409   1.562  1.00  0.00           F  
HETATM   19  F2  UNL     1       5.591   2.370   0.504  1.00  0.00           F  
HETATM   20  F3  UNL     1       6.067   0.541  -0.645  1.00  0.00           F  
HETATM   21  C13 UNL     1       3.516   0.057  -0.666  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.186  -0.260  -0.740  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.942   3.878  -0.855  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.558   4.996   0.450  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.064   3.145   1.708  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.585   3.395   0.748  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.735   1.442  -0.104  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.110   1.796  -0.889  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.147  -2.172  -0.699  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.236  -0.898  -1.852  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.540  -1.619   0.076  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.470  -1.098  -1.660  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.832  -3.478  -1.931  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.087  -3.417  -1.785  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.271  -5.170   0.460  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.150   0.767   2.283  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.543   1.382   2.416  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.128  -0.190  -1.530  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.785  -0.699  -1.634  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   11   12
CONECT   12   35
CONECT   13   14   14   22
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   21
CONECT   17   18   19   20
CONECT   21   22   22   38
CONECT   22   39
END

HMDB0060950
     RDKit          3D
fluvoxamino acid
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.2861    4.1755   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.1553    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.8116   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.9715    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.4934    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.2320    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -1.3483   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.6971   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -3.1879   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.9477    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -4.0738    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -4.4415    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.0006    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.5869    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.9096    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.6474    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.0001    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.4092    1.5617 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.3697    0.5043 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    0.5409   -0.6446 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.0573   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.2597   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    3.8777   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    4.9961    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    3.1445    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    3.3953    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.4420   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7964   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -2.1719   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.8975   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.6192    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.0978   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -3.4782   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -3.4174   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -5.1698    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.7672    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.3819    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.1904   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.6986   -1.6344 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(5E)-5-[(2-Aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoate	Generator

Chemical Formula

C₁₄H₁₇F₃N₂O₃

Average Molecular Weight

318.2916

Monoisotopic Molecular Weight

318.119127035

IUPAC Name

(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

Traditional Name

(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

CAS Registry Number

88699-91-6

SMILES

NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C14H17F3N2O3/c15-14(16,17)11-6-4-10(5-7-11)12(19-22-9-8-18)2-1-3-13(20)21/h4-7H,1-3,8-9,18H2,(H,20,21)/b19-12+

InChI Key

KUIZEDQDELAFQK-XDHOZWIPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Medium-chain fatty acid
Halogenated fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Primary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060950)
Liver (HMDB: HMDB0060950)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060950)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060950)

Cellular substructure

Cytoplasm (HMDB: HMDB0060950)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	0.0041	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	74.18 m³·mol⁻¹	ChemAxon
Polarizability	30.2 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.909	30932474
DeepCCS	[M-H]-	170.551	30932474
DeepCCS	[M-2H]-	204.351	30932474
DeepCCS	[M+Na]+	179.931	30932474
AllCCS	[M+H]+	170.9	32859911
AllCCS	[M+H-H2O]+	167.8	32859911
AllCCS	[M+NH4]+	173.8	32859911
AllCCS	[M+Na]+	174.7	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
fluvoxamino acid	NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F	2814.1	Standard polar	33892256
fluvoxamino acid	NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F	2081.7	Standard non polar	33892256
fluvoxamino acid	NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F	2126.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
fluvoxamino acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C(=N\OCCN)C1=CC=C(C(F)(F)F)C=C1	2137.9	Semi standard non polar	33892256
fluvoxamino acid,1TMS,isomer #2	C[Si](C)(C)NCCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1	2270.3	Semi standard non polar	33892256
fluvoxamino acid,2TMS,isomer #1	C[Si](C)(C)NCCO/N=C(\CCCC(=O)O[Si](C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2252.5	Semi standard non polar	33892256
fluvoxamino acid,2TMS,isomer #1	C[Si](C)(C)NCCO/N=C(\CCCC(=O)O[Si](C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2330.6	Standard non polar	33892256
fluvoxamino acid,2TMS,isomer #1	C[Si](C)(C)NCCO/N=C(\CCCC(=O)O[Si](C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2614.7	Standard polar	33892256
fluvoxamino acid,2TMS,isomer #2	C[Si](C)(C)N(CCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	2494.1	Semi standard non polar	33892256
fluvoxamino acid,2TMS,isomer #2	C[Si](C)(C)N(CCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	2396.8	Standard non polar	33892256
fluvoxamino acid,2TMS,isomer #2	C[Si](C)(C)N(CCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	2776.1	Standard polar	33892256
fluvoxamino acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C(=N\OCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2474.0	Semi standard non polar	33892256
fluvoxamino acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C(=N\OCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2424.9	Standard non polar	33892256
fluvoxamino acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C(=N\OCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2543.5	Standard polar	33892256
fluvoxamino acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C(=N\OCCN)C1=CC=C(C(F)(F)F)C=C1	2365.0	Semi standard non polar	33892256
fluvoxamino acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1	2504.3	Semi standard non polar	33892256
fluvoxamino acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCO/N=C(\CCCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2679.3	Semi standard non polar	33892256
fluvoxamino acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCO/N=C(\CCCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2672.4	Standard non polar	33892256
fluvoxamino acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCO/N=C(\CCCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2787.3	Standard polar	33892256
fluvoxamino acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2925.0	Semi standard non polar	33892256
fluvoxamino acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2751.4	Standard non polar	33892256
fluvoxamino acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCO/N=C(\CCCC(=O)O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2895.1	Standard polar	33892256
fluvoxamino acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C(=N\OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(F)(F)F)C=C1	3084.2	Semi standard non polar	33892256
fluvoxamino acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C(=N\OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2932.9	Standard non polar	33892256
fluvoxamino acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C(=N\OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(F)(F)F)C=C1	2780.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - fluvoxamino acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9170000000-643318e91922ee4def4b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - fluvoxamino acid GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9123000000-f91c4b049b055e928bfb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - fluvoxamino acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - fluvoxamino acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 10V, Positive-QTOF	splash10-0gbc-3069000000-b585359bf104430012e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 20V, Positive-QTOF	splash10-0006-6292000000-875a6554fd5302102ba9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 40V, Positive-QTOF	splash10-03dm-9580000000-bc444bfa7e039acfa374	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 10V, Negative-QTOF	splash10-014i-1059000000-ead1aec5fd30db859a27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 20V, Negative-QTOF	splash10-0bt9-1090000000-7f9282919d8363b85e92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 40V, Negative-QTOF	splash10-0a4l-9250000000-54ce0dcebb89455bdf13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 10V, Positive-QTOF	splash10-014i-0049000000-8eba3a469d0a703cc5f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 20V, Positive-QTOF	splash10-07bf-0091000000-264b1f0d2472fc8cfe64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 40V, Positive-QTOF	splash10-08fs-1490000000-a12619fde1b697c51140	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 10V, Negative-QTOF	splash10-0a4i-0090000000-28a81abf985b18917e2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 20V, Negative-QTOF	splash10-0592-2980000000-6485875626b87adcf070	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - fluvoxamino acid 40V, Negative-QTOF	splash10-0002-3950000000-2f4bffea95e33ad7df75	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

46781630

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for fluvoxamino acid (HMDB0060950)

MOL for HMDB0060950 (fluvoxamino acid)

3D MOL for HMDB0060950 (fluvoxamino acid)

3D SDF for HMDB0060950 (fluvoxamino acid)

3D-SDF for HMDB0060950 (fluvoxamino acid)

PDB for HMDB0060950 (fluvoxamino acid)

3D PDB for HMDB0060950 (fluvoxamino acid)

SMILES for HMDB0060950 (fluvoxamino acid)

INCHI for HMDB0060950 (fluvoxamino acid)

Structure for HMDB0060950 (fluvoxamino acid)

3D Structure for HMDB0060950 (fluvoxamino acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra