MiMeDB: Showing metabocard for Secondary alcohol (MMDBc0031946)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:56:05 UTC

Update Date

2022-08-31 18:26:41 UTC

Metabolite ID

MMDBc0031946

Metabolite Identification

Common Name

Secondary alcohol

Description

A secondary alcohol is a compound in which a hydroxy group, ‚ÄíOH, is attached to a saturated carbon atom which has two other carbon atoms attached to it.

Structure

MOL SDF PDB SMILES InChI

PUY
  Mrv0541 02241214052D          

 39 42  0  0  0  0            999 V2000
   -1.8689    1.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    1.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0290    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    4.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1730   -2.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -3.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -4.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -3.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340    0.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.4129    0.0000 H   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
  2 13  1  0  0  0  0
  2 35  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 31  1  0  0  0  0
 18 37  1  6  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 38  1  1  0  0  0
 33 34  1  6  0  0  0
 33 39  1  1  0  0  0
M  END

PUY
  Mrv0541 02241214052D          

 39 42  0  0  0  0            999 V2000
   -1.8689    1.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    1.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0290    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    4.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1730   -2.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -3.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -4.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -3.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340    0.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.4129    0.0000 H   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
  2 13  1  0  0  0  0
  2 35  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 31  1  0  0  0  0
 18 37  1  6  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 38  1  1  0  0  0
 33 34  1  6  0  0  0
 33 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031946

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

> <INCHI_KEY>
RXWNCPJZOCPEPQ-NVWDDTSBSA-N

> <FORMULA>
C22H29N7O5

> <MOLECULAR_WEIGHT>
471.5096

> <EXACT_MASS>
471.223017073

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46178038779631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.29873975099999955

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.064599521941577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349177339745417

> <JCHEM_PKA_STRONGEST_BASIC>
8.033215676864211

> <JCHEM_POLAR_SURFACE_AREA>
160.88

> <JCHEM_REFRACTIVITY>
122.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PUY                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -3.489   2.410   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.082   3.036   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.921   4.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.167   5.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.574   4.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.006   7.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.819   5.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.252   7.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.658   7.283   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.571   2.757   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.904   8.189   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.743   9.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.836   2.131   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.696   1.955   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.190   1.635   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.714   0.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.619  -1.076   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.714  -2.322   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.190  -3.786   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.654  -4.262   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.988  -3.492   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.322  -4.262   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.322  -5.802   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.988  -6.572   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.988  -8.112   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.322  -8.882   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.654  -8.882   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.654  -5.802   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.190  -6.278   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.284  -5.032   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.249  -1.846   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.997  -2.751   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.249  -0.306   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.997   0.599   0.000  0.00  0.00           N+0
HETATM   35  H   UNK     0      -2.964   3.677   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.790   0.341   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.790  -2.492   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.420  -2.922   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.420   0.771   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   13   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8   11                                                  
CONECT   10   13                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    2   10   34                                                  
CONECT   14   15                                                            
CONECT   15   14   16                                                       
CONECT   16   15   17   33   36                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   31   37                                             
CONECT   19   18   20   30                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   19   29                                                       
CONECT   31   18   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   16   31   34   39                                             
CONECT   34   13   33                                                       
CONECT   35    2                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   31                                                            
CONECT   39   33                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

Synonyms

Value	Source
(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine	ChEBI
3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine	ChEBI
3'-[[(2S)-2-Amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine	ChEBI
9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine	ChEBI
Achromycin	ChEBI
Puromicina	ChEBI
Puromycine	ChEBI
Puromycinum	ChEBI
3'-(L-a-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine	Generator
3'-(L-Α-amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine	Generator
9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-b-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine	Generator
9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-β-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine	Generator
Puromycin dihydrochloride	MeSH
Puromycin hydrochloride	MeSH
Stylomycin	MeSH

Molecular Formula

C₂₂H₂₉N₇O₅

Average Mass

471.5096

Monoisotopic Mass

471.223017073

IUPAC Name

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

Traditional Name

puromycin

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O

InChI Identifier

InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

InChI Key

RXWNCPJZOCPEPQ-NVWDDTSBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 3'-deoxyribonucleosides. Purine 3'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 3'-deoxyribonucleosides

Direct Parent

Purine 3'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 3'-deoxyribonucleoside
Phenylalanine or derivatives
Alpha-amino acid amide
N-glycosyl compound
Glycosyl compound
6-alkylaminopurine
6-aminopurine
Alpha-amino acid or derivatives
Pentose monosaccharide
Amphetamine or derivatives
Imidazopyrimidine
Purine
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Dialkylarylamine
Aralkylamine
Aminopyrimidine
Alkyl aryl ether
Monosaccharide
Fatty acyl
Imidolactam
Benzenoid
N-substituted imidazole
Fatty amide
Monocyclic benzene moiety
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carbonyl group
Primary alcohol
Primary amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

puromycins (CHEBI:17939 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.01 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	160.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.96 m³·mol⁻¹	ChemAxon
Polarizability	49.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0000900000-f82e7526c7ebd78049d9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03k9-0900500000-0d48aed0c9497b5ab8f3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-af8be24075f803a58153	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-571b6483dc540c02d098	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-08775f201fb11e558b53	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0000900000-6133e2c60106f3437756	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05fr-0005900000-a760a4943250cd5405b9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0809000000-eb619283ee6c689551e3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0w29-0900000000-ca39c6d95b7bd8fba81b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-253fadebaa39d03e1cd1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0a4i-0219000000-6595a051c26ce2ee007b	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900300000-347a5da10b8c2c85e6c0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-0900000000-4a2ce92d6902f4ad8eaa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-1900000000-039465e4b89c78bd0b11	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-0520900000-37dea53aac093ce884f6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0910100000-f60802f57acd3074b4c1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xs-1900000000-d2fbe55b0731a8cf001f	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Bacteria	Actinobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

DB08437

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001507

Chemspider ID

Not Available

KEGG Compound ID

C01610

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Puromycin

METLIN ID

Not Available

PubChem Compound

439530

PDB ID

Not Available

ChEBI ID

17939

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Secondary alcohol (MMDBc0031946)

MOL for #<Metabolite:0x00007fecfc4e9558>

3D MOL for #<Metabolite:0x00007fecfc4e9558>

3D SDF for #<Metabolite:0x00007fecfc4e9558>

3D-SDF for #<Metabolite:0x00007fecfc4e9558>

PDB for #<Metabolite:0x00007fecfc4e9558>

3D PDB for #<Metabolite:0x00007fecfc4e9558>

SMILES for #<Metabolite:0x00007fecfc4e9558>

INCHI for #<Metabolite:0x00007fecfc4e9558>

Structure for #<Metabolite:0x00007fecfc4e9558>

3D Structure for #<Metabolite:0x00007fecfc4e9558>