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Showing metabocard for cis-4-Hydroxy-D-proline (HMDB0060460)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:22:22 UTC
Update Date2023-02-21 17:30:01 UTC
HMDB IDHMDB0060460
Secondary Accession Numbers
  • HMDB60460
Metabolite Identification
Common Namecis-4-Hydroxy-D-proline
Descriptioncis-4-Hydroxy-D-proline 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. cis-4-Hydroxy-D-proline is a very strong basic compound (based on its pKa). cis-4-Hydroxy-D-proline exists in all living organisms, ranging from bacteria to humans. A 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration.
Structure
Data?1677000601
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060460 (cis-4-Hydroxy-D-proline)


  Mrv0541 05161318222D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  6  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
M  END
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3D MOL for HMDB0060460 (cis-4-Hydroxy-D-proline)

HMDB0060460
     RDKit          3D
cis-4-Hydroxy-D-proline
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4162    0.1137   -1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.1910   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    0.8463    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.4253    0.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2559    0.5512    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.0419    0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8577    0.7451   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -1.3673   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -1.0548   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.7836    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.2034    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    1.5760    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.5360    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.0520    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.7205   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -1.8390   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.9782    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.2894   -1.5426 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
  6  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0060460 (cis-4-Hydroxy-D-proline)


  Mrv0541 05161318222D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  6  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
M  END
> <DATABASE_ID>
HMDB0060460

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CN[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-/m1/s1

> <INCHI_KEY>
PMMYEEVYMWASQN-QWWZWVQMSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.340473752746178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-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>
1.641381950764853

> <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>
cis-4-hydroxy-D-proline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060460 (cis-4-Hydroxy-D-proline)

HMDB0060460
     RDKit          3D
cis-4-Hydroxy-D-proline
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4162    0.1137   -1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.1910   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    0.8463    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.4253    0.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2559    0.5512    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.0419    0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8577    0.7451   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -1.3673   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -1.0548   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.7836    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.2034    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    1.5760    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.5360    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.0520    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.7205   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -1.8390   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.9782    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.2894   -1.5426 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
  6  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0060460 (cis-4-Hydroxy-D-proline)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    6                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    5    6                                                  
CONECT    5    4    8    9                                                  
CONECT    6    2    4                                                       
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0060460 (cis-4-Hydroxy-D-proline)

COMPND    HMDB0060460
HETATM    1  O1  UNL     1       2.416   0.114  -1.300  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.054   0.191  -0.100  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.845   0.846   0.824  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.786  -0.425   0.288  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.256   0.551   0.755  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.584   0.042   0.179  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.858   0.745  -0.969  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.168  -1.367  -0.217  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.128  -1.055  -0.844  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.229   1.784   0.668  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.908  -1.203   1.078  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.037   1.576   0.418  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.315   0.536   1.872  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.386   0.052   0.922  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.870   1.720  -0.793  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.858  -1.839  -0.914  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.922  -1.978   0.670  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.112  -0.289  -1.543  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    9   11
CONECT    5    6   12   13
CONECT    6    7    8   14
CONECT    7   15
CONECT    8    9   16   17
CONECT    9   18
END
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SMILES for HMDB0060460 (cis-4-Hydroxy-D-proline)

O[C@H]1CN[C@H](C1)C(O)=O
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INCHI for HMDB0060460 (cis-4-Hydroxy-D-proline)

InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H9NO3
Average Molecular Weight131.1299
Monoisotopic Molecular Weight131.058243159
IUPAC Name(2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid
Traditional Namecis-4-hydroxy-D-proline
CAS Registry Number2584-71-6
SMILES
O[C@H]1CN[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-/m1/s1
InChI KeyPMMYEEVYMWASQN-QWWZWVQMSA-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
  • D-alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine
  • 1,2-aminoalcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg122.02430932474
[M+H]+MetCCS_train_pos128.37430932474
Predicted Molecular Properties
PropertyValueSource
Water Solubility492 g/LALOGPS
logP-3.3ALOGPS
logP-3.7ChemAxon
logS0.57ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
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
Polarizability12.34 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]+126.1431661259
DarkChem[M-H]-123.5231661259
DeepCCS[M+H]+125.33530932474
DeepCCS[M-H]-121.7330932474
DeepCCS[M-2H]-159.09430932474
DeepCCS[M+Na]+134.51230932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-127.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-4-Hydroxy-D-prolineO[C@H]1CN[C@H](C1)C(O)=O2552.8Standard polar33892256
cis-4-Hydroxy-D-prolineO[C@H]1CN[C@H](C1)C(O)=O1284.4Standard non polar33892256
cis-4-Hydroxy-D-prolineO[C@H]1CN[C@H](C1)C(O)=O1552.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-4-Hydroxy-D-proline,1TMS,isomer #1C[Si](C)(C)O[C@H]1CN[C@@H](C(=O)O)C11449.4Semi standard non polar33892256
cis-4-Hydroxy-D-proline,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1C[C@@H](O)CN11354.4Semi standard non polar33892256
cis-4-Hydroxy-D-proline,1TMS,isomer #3C[Si](C)(C)N1C[C@H](O)C[C@@H]1C(=O)O1432.0Semi standard non polar33892256
cis-4-Hydroxy-D-proline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C)CN11442.1Semi standard non polar33892256
cis-4-Hydroxy-D-proline,2TMS,isomer #2C[Si](C)(C)O[C@@H]1C[C@H](C(=O)O)N([Si](C)(C)C)C11471.9Semi standard non polar33892256
cis-4-Hydroxy-D-proline,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1C[C@@H](O)CN1[Si](C)(C)C1442.8Semi standard non polar33892256
cis-4-Hydroxy-D-proline,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C)CN1[Si](C)(C)C1500.8Semi standard non polar33892256
cis-4-Hydroxy-D-proline,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C)CN1[Si](C)(C)C1594.0Standard non polar33892256
cis-4-Hydroxy-D-proline,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C)CN1[Si](C)(C)C1683.5Standard polar33892256
cis-4-Hydroxy-D-proline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CN[C@@H](C(=O)O)C11682.0Semi standard non polar33892256
cis-4-Hydroxy-D-proline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1C[C@@H](O)CN11602.4Semi standard non polar33892256
cis-4-Hydroxy-D-proline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C[C@H](O)C[C@@H]1C(=O)O1698.2Semi standard non polar33892256
cis-4-Hydroxy-D-proline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN11905.5Semi standard non polar33892256
cis-4-Hydroxy-D-proline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)C11989.8Semi standard non polar33892256
cis-4-Hydroxy-D-proline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1C[C@@H](O)CN1[Si](C)(C)C(C)(C)C1919.3Semi standard non polar33892256
cis-4-Hydroxy-D-proline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2197.5Semi standard non polar33892256
cis-4-Hydroxy-D-proline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2189.9Standard non polar33892256
cis-4-Hydroxy-D-proline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2100.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Hydroxy-D-proline GC-MS (Non-derivatized) - 70eV, Positivesplash10-07g3-9100000000-7e4ece693ce885f2589c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Hydroxy-D-proline GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-5910000000-8b634c853b803e2ce4d32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Hydroxy-D-proline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 35V, Negative-QTOFsplash10-001i-1900000000-d67cfd972ed1b98aa9e32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Negative-QTOFsplash10-001i-1900000000-2b0877cf0410f0d2cd412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 35V, Positive-QTOFsplash10-000i-9300000000-05ad909ac50d5e470e112021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 35V, Positive-QTOFsplash10-000i-9300000000-7c512947e6be87aef2112021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Positive-QTOFsplash10-000i-9100000000-d3fcd8a4b48adae5bf8e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 20V, Positive-QTOFsplash10-00kr-9000000000-a96046f5413dad11b39d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 40V, Positive-QTOFsplash10-014l-9000000000-e48c667ac1efe0e9e4932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Positive-QTOFsplash10-000i-9100000000-936506fab96eade9a3ba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 40V, Positive-QTOFsplash10-066u-9000000000-d26e8bc8fc518d2dfb002021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 20V, Positive-QTOFsplash10-00kr-9000000000-2a6c5f880195b2c7d4672021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Positive-QTOFsplash10-03di-3900000000-54b8ac52a265772761b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 20V, Positive-QTOFsplash10-02t9-9400000000-8302666cfee04dd777ff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 40V, Positive-QTOFsplash10-014l-9000000000-94ec52ef1a3baca29ced2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Negative-QTOFsplash10-001i-2900000000-276917674ec7e7c3d6db2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 20V, Negative-QTOFsplash10-03yi-7900000000-dbe7a1905f8ee1beda932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 40V, Negative-QTOFsplash10-00kf-9000000000-cec6276d54ed5d3a54242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Positive-QTOFsplash10-03yr-4900000000-956289a1f2420b73ca3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 20V, Positive-QTOFsplash10-014i-9100000000-b31bfff7a750b532e9182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 40V, Positive-QTOFsplash10-0aou-9000000000-9473acfa9148a036c0ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 10V, Negative-QTOFsplash10-01q9-3900000000-206002d6953f7b8754ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 20V, Negative-QTOFsplash10-03y0-9600000000-624dbd787acc76434f162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Hydroxy-D-proline 40V, Negative-QTOFsplash10-0006-9000000000-73f483e220b16df3a0ab2021-10-12Wishart 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 IDNot Available
KEGG Compound IDC03440
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440014
PDB IDNot Available
ChEBI ID16231
Food Biomarker OntologyNot Available
VMH ID4HPRO_D
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. D-amino-acid oxidase
General function:
Involved in D-amino-acid oxidase activity
Specific function:
Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids.
Gene Name:
DAO
Uniprot ID:
P14920
Molecular weight:
39473.75
Reactions
cis-4-Hydroxy-D-proline + Oxygen → 1-Pyrroline-4-hydroxy-2-carboxylate + Hydrogen peroxidedetails