Standard Compound Records

Database Entry: cq_00691

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxy-L-proline;L-Hydroxyproline
Synonyms:4-Hydroxy-L-proline;L-Hydroxyproline;138-46-5;17210-41-2;21105-75-9;24784-87-0;4-Hydroxy-2-pyrrolidinecarboxylic acid;51-35-4;54733-36-7;EINECS 200-091-9;HYDROXYPROLINE;Hydroxy-L-proline;Hydroxyproline (VAN);Hypro;L-4-Hydroxyproline;L-Proline, 4-hydroxy-;L-Proline, 4-hydroxy-, (4R)-;L-Proline, 4-hydroxy-, trans-;L-Proline, 4-hydroxy-, trans- (9CI);NSC 46704;Oxaceprol;Proline, 4-hydroxy- (VAN);Proline, 4-hydroxy-, L-;trans-4-Hydroxyproline;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid;HMDB00725;;(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid;(4R)-4-hydroxy-L-proline;4-Hydroxyproline;4-L-Hydroxyproline;L-threo-4-hydroxyproline;LS-hydroxyproline;Trans-hydroxyproline;Trans-l-hydroxyproline;delta-hydroxyproline;trans-4-Hydroxy-L-proline
Molecular Weight:131.12986
Formula:C5H9NO3
CAS:138-46-5;17210-41-2;21105-75-9;24784-87-0;51-35-4;54733-36-7
Isomeric SMILES:C1[C@H](CN[C@@H]1C(=O)O)O
Canonical SMILES:C1C(CNC1C(=O)O)O
InChI:InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Experimental Water Solubility:361 mg/mL at 25 oC [MERCK INDEX (1996)]
Predicted Water Solubility:492 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.17 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.30 [Predicted by ALOGPS]; -3.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01015
PubChem SID:148602
PubChem CID:5810
ChemIDplus:000051354
CHEBI:18240
HMDB:|HMDB00725|
PDB Component ID:|HYP|
MetaCyc ID:|L-4-HYDROXY-PROLINE||4-HYDROXY-L-PROLINE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00725||

HMDB_EXPERIMENTAL_CNMR: HMDB00725||

HMDB_EXPERIMENTAL_HSQC: HMDB00725||

HMDB_PREDICTED_HNMR: HMDB00725 ||

HMDB_PREDICTED_CNMR: HMDB00725 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3181616,13,14,94455.4N_AN_AN_A
2C2161418,17,6,71139.7N_AN_AN_A
3N131118,15,366N_AN_AN_AN_A
4C4141218,11,1055175.0N_AN_AN_A
5C3171516,15,12,83371.3N_AN_AN_A
6C2151313,17,4,52259.0N_AN_AN_A
7O11914,188N_AN_AN_AN_A
8O1081498N_AN_AN_AN_A
9O121017,277N_AN_AN_AN_A
10H9718N_AN_A3.62N_AN_AN_A
11H6516N_AN_A1.845N_AN_AN_A
12H7516N_AN_A2.095N_AN_AN_A
13H8617N_AN_A3.32N_AN_AN_A
14H4415N_AN_A2.775N_AN_AN_A
15H5415N_AN_A3.025N_AN_AN_A
16H3313N_AN_A2.0N_AN_AN_A
17H1111N_AN_A12.35N_AN_AN_A
18H2212N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00725||

C12N14 Mass data:131.05824316
C13N14 Mass data:136.075017349
C12N15 Mass data:132.055278054
C13N15 Mass data:137.072052243

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa;
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_02055||cq_02056||cq_02164||cq_00791|
Comments: