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Showing metabocard for (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid (HMDB0062585)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:33:12 UTC
Update Date2023-02-21 17:31:01 UTC
HMDB IDHMDB0062585
Secondary Accession Numbers
  • HMDB62585
Metabolite Identification
Common Name(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid
Description(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid, also known as 3-hydroxy-L-1-pyrroline-5-carboxylate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid is a moderately basic compound (based on its pKa).
Structure
Data?1677000661
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)


  Mrv1652303231705332D          

 11 11  0  0  1  0            999 V2000
   -0.1673    1.4888    0.0000 H   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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  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
    0.6057   -0.8903    0.0000 H   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
   -0.0997    0.6294    0.0000 C   0  0  0  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
    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
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)

HMDB0062585
     RDKit          3D
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2820   -1.5197    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.4777    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5297   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.3064   -0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0683    0.8661    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.4309    0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0999    0.8042   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.0461    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.4169   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.2987   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -0.1019   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.9074    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.7726   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.8457    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.1442   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -1.7309    0.7018 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  2  0
  9  4  1  0
  3 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)


  Mrv1652303231705332D          

 11 11  0  0  1  0            999 V2000
   -0.1673    1.4888    0.0000 H   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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  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
    0.6057   -0.8903    0.0000 H   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
   -0.0997    0.6294    0.0000 C   0  0  0  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
    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
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062585

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)C[C@]([H])(N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1

> <INCHI_KEY>
WFOFKRKDDKGRIK-DMTCNVIQSA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.115

> <EXACT_MASS>
129.042593089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.586908286410658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.4545071951925137

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.254837388721942

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7212230695209163

> <JCHEM_PKA_STRONGEST_BASIC>
2.5899435587205404

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
28.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)

HMDB0062585
     RDKit          3D
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2820   -1.5197    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.4777    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5297   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.3064   -0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0683    0.8661    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.4309    0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0999    0.8042   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.0461    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.4169   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.2987   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -0.1019   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.9074    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.7726   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.8457    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.1442   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -1.7309    0.7018 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  2  0
  9  4  1  0
  3 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -0.312   2.779   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       1.131  -1.662   0.000  0.00  0.00           H+0
HETATM    7  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    9                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2                                                       
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)

COMPND    HMDB0062585
HETATM    1  O1  UNL     1       2.282  -1.520   0.822  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.976  -0.478   0.175  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.894   0.530  -0.080  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.588  -0.306  -0.339  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.068   0.866   0.384  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.516   0.431   0.389  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.100   0.804  -0.806  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.393  -1.046   0.399  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.238  -1.417  -0.002  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.633   0.299  -0.759  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.566  -0.102  -1.426  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.372   0.907   1.391  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.018   1.773  -0.208  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.017   0.846   1.264  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.831   0.144  -0.995  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.166  -1.731   0.702  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    9   16
END
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SMILES for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)

[H][C@@]1(O)C[C@]([H])(N=C1)C(O)=O
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INCHI for HMDB0062585 ((3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid)

InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylateChEBI
3-Hydroxy-L-1-pyrroline-5-carboxylateChEBI
L-1-Pyrroline-3-hydroxy-5-carboxylateChEBI
(3R,5S)-3-Hydroxy-1-pyrroline-5-carboxylateKegg
3-Hydroxy-L-1-pyrroline-5-carboxylic acidGenerator
L-1-Pyrroline-3-hydroxy-5-carboxylic acidGenerator
(3R,5S)-3-Hydroxy-1-pyrroline-5-carboxylic acidGenerator
Chemical FormulaC5H7NO3
Average Molecular Weight129.115
Monoisotopic Molecular Weight129.042593089
IUPAC Name(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid
Traditional Name(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)C[C@]([H])(N=C1)C(O)=O
InChI Identifier
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1
InChI KeyWFOFKRKDDKGRIK-DMTCNVIQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Pyrroline carboxylic acid
  • Pyrroline carboxylic acid or derivatives
  • Pyrroline
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Imine
  • 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 Solubility33.9 g/lALOGPS
LogP-1.10ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1.5ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)2.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.85 m³·mol⁻¹ChemAxon
Polarizability11.59 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]+126.9531661259
DarkChem[M-H]-124.42931661259
DeepCCS[M+H]+128.34130932474
DeepCCS[M-H]-126.09730932474
DeepCCS[M-2H]-160.18530932474
DeepCCS[M+Na]+134.5830932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
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
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid[H][C@@]1(O)C[C@]([H])(N=C1)C(O)=O2115.1Standard polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid[H][C@@]1(O)C[C@]([H])(N=C1)C(O)=O1211.9Standard non polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid[H][C@@]1(O)C[C@]([H])(N=C1)C(O)=O1337.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid,1TMS,isomer #1C[Si](C)(C)O[C@H]1C=N[C@H](C(=O)O)C11396.3Semi standard non polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)C=N11281.4Semi standard non polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)C=N11400.8Semi standard non polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C=N[C@H](C(=O)O)C11622.6Semi standard non polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)C=N11528.7Semi standard non polar33892256
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C=N11830.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-10791163f3a1cf763a5f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-5910000000-0d5241ee660e7a60b0f92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 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 - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 10V, Positive-QTOFsplash10-03di-2900000000-55a55879516c98fc53d72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 20V, Positive-QTOFsplash10-03e9-9700000000-0a05c354b785d2647ab42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 40V, Positive-QTOFsplash10-0f6x-9000000000-787b98c69cde66cc38072017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 10V, Negative-QTOFsplash10-004i-2900000000-9e076288ac797c9e72922017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 20V, Negative-QTOFsplash10-040r-7900000000-f4afe5bb07de1a9e98652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 40V, Negative-QTOFsplash10-015c-9000000000-e32ba0243d3ab8a410222017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 10V, Positive-QTOFsplash10-001i-9300000000-c26ff3ebe1bb758e52522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 20V, Positive-QTOFsplash10-053r-9000000000-97da4a76921516901d462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 40V, Positive-QTOFsplash10-0pc3-9000000000-8982b409276eceb00f1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 10V, Negative-QTOFsplash10-004i-0900000000-06e1bd2d2793c5f0afaa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 20V, Negative-QTOFsplash10-0059-9400000000-a84600f4fc13459b94482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid 40V, Negative-QTOFsplash10-0006-9000000000-d2c2d7b1e05ce54b09322021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDC04281
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11966267
PDB IDNot Available
ChEBI ID6151
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 ReferencesNot Available