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Showing metabocard for Trans-3-hydroxy-L-proline (HMDB0059659)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2023-02-21 17:29:10 UTC
HMDB IDHMDB0059659
Secondary Accession Numbers
  • HMDB59659
Metabolite Identification
Common NameTrans-3-hydroxy-L-proline
DescriptionTrans-3-hydroxy-L-proline, also known as L-threo-3-hydroxyproline, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Trans-3-hydroxy-L-proline is a very strong basic compound (based on its pKa).
Structure
Data?1677000550
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059659 (Trans-3-hydroxy-L-proline)


  Mrv0541 09041212392D          

 11 11  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  6  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
M  END
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3D MOL for HMDB0059659 (Trans-3-hydroxy-L-proline)

HMDB0059659
     RDKit          3D
Trans-3-hydroxy-L-proline
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4773   -1.8003    0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.7364    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.3723    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.6739    0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2210    0.2111    1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1708    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    0.9457   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.4908   -0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5284   -1.2389   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    1.0487    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.7339    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.2221    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    2.1740    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.1429    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.0419   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.5579   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -0.7666   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -2.0023   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  8  4  1  0
  3 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  6
  9 18  1  0
M  END
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3D SDF for HMDB0059659 (Trans-3-hydroxy-L-proline)


  Mrv0541 09041212392D          

 11 11  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  6  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059659

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CCN[C@]1([H])C(O)=O

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

> <INCHI_KEY>
BJBUEDPLEOHJGE-IMJSIDKUSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32618056129625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-3.716320522797164

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.58501555709157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6109755599539874

> <JCHEM_PKA_STRONGEST_BASIC>
10.616535665776542

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
29.3822

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-hydroxy-L-proline

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059659 (Trans-3-hydroxy-L-proline)

HMDB0059659
     RDKit          3D
Trans-3-hydroxy-L-proline
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4773   -1.8003    0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.7364    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.3723    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.6739    0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2210    0.2111    1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1708    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    0.9457   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.4908   -0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5284   -1.2389   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    1.0487    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.7339    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.2221    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    2.1740    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.1429    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.0419   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.5579   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -0.7666   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -2.0023   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  8  4  1  0
  3 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  6
  9 18  1  0
M  END
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PDB for HMDB0059659 (Trans-3-hydroxy-L-proline)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4    7   10                                             
CONECT    4    3    5    6   11                                             
CONECT    5    4    8    9                                                  
CONECT    6    2    4                                                       
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0059659 (Trans-3-hydroxy-L-proline)

COMPND    HMDB0059659
HETATM    1  O1  UNL     1       2.477  -1.800   0.624  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.836  -0.736   0.325  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.648   0.372   0.020  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.361  -0.674   0.301  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.221   0.211   1.262  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.971   1.171   0.552  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.787   0.946  -0.943  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.349  -0.491  -0.994  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.528  -1.239  -1.059  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.790   1.049   0.683  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.043  -1.734   0.675  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.597  -0.222   2.088  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.596   2.174   0.773  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.024   1.143   0.843  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.747   1.042  -1.494  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.005   1.558  -1.395  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.252  -0.767  -1.847  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.583  -2.002  -0.415  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    8   11
CONECT    5    6   12
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8    9   17
CONECT    9   18
END
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SMILES for HMDB0059659 (Trans-3-hydroxy-L-proline)

[H][C@]1(O)CCN[C@]1([H])C(O)=O
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INCHI for HMDB0059659 (Trans-3-hydroxy-L-proline)

InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acidChEBI
3-trans-Hydroxy-L-prolineChEBI
L-Threo-3-hydroxyprolineChEBI
trans-L-3-HydroxyprolineChEBI
(2S,3S)-3-Hydroxypyrrolidine-2-carboxylateGenerator
Chemical FormulaC5H9NO3
Average Molecular Weight131.1299
Monoisotopic Molecular Weight131.058243159
IUPAC Name(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid
Traditional Nametrans-3-hydroxy-L-proline
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)CCN[C@]1([H])C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
InChI KeyBJBUEDPLEOHJGE-IMJSIDKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Pyrrolidine
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility431 g/LALOGPS
logP-3.2ALOGPS
logP-3.7ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)1.61ChemAxon
pKa (Strongest Basic)10.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.38 m³·mol⁻¹ChemAxon
Polarizability12.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.74931661259
DarkChem[M-H]-123.01231661259
DeepCCS[M+H]+126.67130932474
DeepCCS[M-H]-124.44730932474
DeepCCS[M-2H]-160.04330932474
DeepCCS[M+Na]+134.33630932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-121.832859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-126.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trans-3-hydroxy-L-proline[H][C@]1(O)CCN[C@]1([H])C(O)=O2478.9Standard polar33892256
Trans-3-hydroxy-L-proline[H][C@]1(O)CCN[C@]1([H])C(O)=O1274.6Standard non polar33892256
Trans-3-hydroxy-L-proline[H][C@]1(O)CCN[C@]1([H])C(O)=O1502.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Trans-3-hydroxy-L-proline,1TMS,isomer #1C[Si](C)(C)O[C@H]1CCN[C@@H]1C(=O)O1408.6Semi standard non polar33892256
Trans-3-hydroxy-L-proline,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1NCC[C@@H]1O1346.0Semi standard non polar33892256
Trans-3-hydroxy-L-proline,1TMS,isomer #3C[Si](C)(C)N1CC[C@H](O)[C@H]1C(=O)O1414.9Semi standard non polar33892256
Trans-3-hydroxy-L-proline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1NCC[C@@H]1O[Si](C)(C)C1444.3Semi standard non polar33892256
Trans-3-hydroxy-L-proline,2TMS,isomer #2C[Si](C)(C)O[C@H]1CCN([Si](C)(C)C)[C@@H]1C(=O)O1466.8Semi standard non polar33892256
Trans-3-hydroxy-L-proline,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H]1[C@@H](O)CCN1[Si](C)(C)C1421.3Semi standard non polar33892256
Trans-3-hydroxy-L-proline,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1[C@@H](O[Si](C)(C)C)CCN1[Si](C)(C)C1503.2Semi standard non polar33892256
Trans-3-hydroxy-L-proline,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1[C@@H](O[Si](C)(C)C)CCN1[Si](C)(C)C1566.1Standard non polar33892256
Trans-3-hydroxy-L-proline,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1[C@@H](O[Si](C)(C)C)CCN1[Si](C)(C)C1653.9Standard polar33892256
Trans-3-hydroxy-L-proline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CCN[C@@H]1C(=O)O1671.2Semi standard non polar33892256
Trans-3-hydroxy-L-proline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1NCC[C@@H]1O1588.8Semi standard non polar33892256
Trans-3-hydroxy-L-proline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC[C@H](O)[C@H]1C(=O)O1691.3Semi standard non polar33892256
Trans-3-hydroxy-L-proline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1NCC[C@@H]1O[Si](C)(C)C(C)(C)C1898.5Semi standard non polar33892256
Trans-3-hydroxy-L-proline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1CCN([Si](C)(C)C(C)(C)C)[C@@H]1C(=O)O1939.3Semi standard non polar33892256
Trans-3-hydroxy-L-proline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1[C@@H](O)CCN1[Si](C)(C)C(C)(C)C1912.2Semi standard non polar33892256
Trans-3-hydroxy-L-proline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C2181.5Semi standard non polar33892256
Trans-3-hydroxy-L-proline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C2192.3Standard non polar33892256
Trans-3-hydroxy-L-proline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1[Si](C)(C)C(C)(C)C2076.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (2 TMS)splash10-0a4i-1900000000-43167f7b02d5c91f74312014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (3 TMS)splash10-001i-2690000000-31769ffb5511f9fd00bf2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (Non-derivatized)splash10-0a4i-1900000000-43167f7b02d5c91f74312017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (Non-derivatized)splash10-001i-2690000000-31769ffb5511f9fd00bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-dc85246c192fc6318aa12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-4910000000-4fa1d4ed0b9aee3e1fd02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trans-3-hydroxy-L-proline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 10V, Positive-QTOFsplash10-03e9-2900000000-128ccf9715c5890c54042017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 20V, Positive-QTOFsplash10-03xr-9600000000-8c3c68532a2b86bfd0282017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 40V, Positive-QTOFsplash10-0fr6-9000000000-d018e434f138775d41202017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 10V, Negative-QTOFsplash10-001r-7900000000-3230ec745853fb03ffc22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 20V, Negative-QTOFsplash10-02u9-9300000000-8240d8b2c6fddad070852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 40V, Negative-QTOFsplash10-0673-9000000000-a3fea27c28e95706d0ec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 10V, Positive-QTOFsplash10-000i-9400000000-f8803de3984022a6de112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 20V, Positive-QTOFsplash10-00kr-9000000000-7199742da3eaa66ad5642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 40V, Positive-QTOFsplash10-00kf-9000000000-f8bbde6aa62a6d9afa3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 10V, Negative-QTOFsplash10-001i-1900000000-df968a68e6f2ab76adc22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 20V, Negative-QTOFsplash10-0006-9200000000-c73aa9b436f74ef75e9c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-3-hydroxy-L-proline 40V, Negative-QTOFsplash10-052f-9000000000-08bc65f1f17e8bcb3d042021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID389475
KEGG Compound IDC05147
BioCyc IDCPD-664
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440575
PDB IDHY3
ChEBI ID16889
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

Enzymes

Enzyme Details
1. Trans-L-3-hydroxyproline dehydratase
General function:
Involved in proline racemase activity
Specific function:
Catalyzes the dehydration of trans-3-hydroxy-L-proline to delta-1-pyrroline-2-carboxylate (Pyr2C). May be required to degrade trans-3-hydroxy-L-proline from the diet and originating from the degradation of proteins such as collagen-IV that contain it.
Gene Name:
L3HYPDH
Uniprot ID:
Q96EM0
Molecular weight:
38137.395
Reactions
Trans-3-hydroxy-L-proline → 1-pyrroline 2-carboxylate + Waterdetails