Showing metabocard for 4-Hydroxy-L-proline (MMDBc0032016)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:44 UTC
Update Date2022-08-31 18:27:32 UTC
Metabolite IDMMDBc0032016
Metabolite Identification
Common Name4-Hydroxy-L-proline
DescriptionNULL
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be2495bd0>


  Mrv0541 02231220332D          

  9  9  0  0  1  0            999 V2000
   19.0002   -5.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0375   -4.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4790   -2.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1027   -3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6901   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4352   -3.9848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5151   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7701   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6506   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be2495bd0>

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3D SDF for #<Metabolite:0x0000560be2495bd0>

  Mrv0541 02231220332D          

  9  9  0  0  1  0            999 V2000
   19.0002   -5.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0375   -4.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4790   -2.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1027   -3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6901   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4352   -3.9848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5151   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7701   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6506   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032016

> <DATABASE_NAME>
MIME

> <SMILES>
OC1CN[C@@H](C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1

> <INCHI_KEY>
PMMYEEVYMWASQN-BKLSDQPFSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.324749061523729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.7163188466782064

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856641323999913

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6413819507648544

> <JCHEM_PKA_STRONGEST_BASIC>
10.617096890348787

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
29.3822

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4 hydroxyproline

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be2495bd0>
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PDB for #<Metabolite:0x0000560be2495bd0>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      35.467 -10.149   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.937  -7.993   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.761  -5.456   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      33.792  -6.533   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      33.022  -8.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.546  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.562  -8.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.038  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.081  -6.962   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    6    8                                                       
CONECT    5    6    7                                                       
CONECT    6    4    5    9                                                  
CONECT    7    1    5    8                                                  
CONECT    8    4    7                                                       
CONECT    9    2    3    6                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x0000560be2495bd0>
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SMILES for #<Metabolite:0x0000560be2495bd0>
OC1CN[C@@H](C1)C(O)=O
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INCHI for #<Metabolite:0x0000560be2495bd0>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
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Synonyms
ValueSource
(2S)-4-Hydroxypyrrolidine-2-carboxylic acidChEBI
cis-4-Hydroxy-L-prolineChEBI
Hydroxy-L-prolineChEBI
L-HydroxyprolineChEBI
(2S)-4-Hydroxypyrrolidine-2-carboxylateGenerator
(4S)-4-Hydroxy-L-prolineHMDB
allo-4-Hydroxy-L-prolineHMDB
allo-4-HydroxyprolineHMDB
allo-Hydroxy-L-prolineHMDB
cis-4-HydroxyprolineHMDB, MeSH
L-4-allo-Hydroxy-prolineHMDB
L-4-Hydroxy-prolineHMDB
L-4-HydroxyprolineHMDB
L-AllohydroxyprolineHMDB
4-HydroxyprolineMeSH
OxyprolineMeSH
cis 4 HydroxyprolineMeSH
HydroxyprolineMeSH
4 HydroxyprolineMeSH
Molecular FormulaC5H9NO3
Average Mass131.1299
Monoisotopic Mass131.058243159
IUPAC Name(2S)-4-hydroxypyrrolidine-2-carboxylic acid
Traditional Name4 hydroxyproline
CAS Registry NumberNot Available
SMILES
OC1CN[C@@H](C1)C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
InChI KeyPMMYEEVYMWASQN-BKLSDQPFSA-N