Standard Compound Records

Database Entry: cq_00289

2D-Structure

3D-Structure

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Basic Information

Name:L-Pipecolate;Pipecolinic acid;Pipecolic acid;2-Piperidinecarboxylic acid
Synonyms:L-Pipecolate;Pipecolinic acid;Pipecolic acid;2-Piperidinecarboxylic acid;3105-95-1;C00408;(2S)-piperidine-2-carboxylic acid;HMDB00070;HMDB00716;;(+/-)-2-Piperidinecarboxylate;(+/-)-2-Piperidinecarboxylic acid;(+/-)-Pipecolate;(+/-)-Pipecolic acid;(+/-)-Pipecolinate;(+/-)-Pipecolinic acid;(RS)-2-Piperidinecarboxylate;(RS)-2-Piperidinecarboxylic acid;2-Carboxypiperidine;2-Piperidinecarboxylate;DL-2-Piperidinecarboxylate;DL-2-Piperidinecarboxylic acid;DL-Pipecolate;DL-Pipecolic acid;DL-Pipecolinate;DL-Pipecolinic acid;Dihydrobaikiane;Hexahydro-2-picolinate;Hexahydro-2-picolinic acid;Hexahydropicolinate;Hexahydropicolinic acid;Homoproline;Pipecolate;Pipecolinate;Piperolinate;Piperolinic acid;a-Pipecolinate;a-Pipecolinic acid;acide pipecolique;acide piperidine-carboxylique-2;alpha-Pipecolinate;alpha-Pipecolinic acid;piperidine-2-carboxylic acid
Molecular Weight:129.15704
Formula:C6H11NO2
CAS:3105-95-1;535-75-1
Isomeric SMILES:C1CCN[C@@H](C1)C(=O)O
Canonical SMILES:C1CCNC(C1)C(=O)O
InChI:InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
Experimental Water Solubility:314 mg/mL [HMP experimental]
Predicted Water Solubility:74.1 mg/mL [MEYLAN,WM et al. (1996)]; 159 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.16 [Predicted by ALOGPS]; -2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00408
PubChem SID:3698
PubChem CID:439227
ChemIDplus:
CHEBI:30913
HMDB:|HMDB00070||HMDB00716|
PDB Component ID:
MetaCyc ID:|5-HYDROXY-PIPECOLATE|
UM-BBD ID:
BMRB ID:|DL_pipecolic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00214 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00070||

HMDB_EXPERIMENTAL_HSQC: HMDB00070||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201619,14,15,115564.6N_AN_AN_A
2C2191520,18,9,103329.2N_AN_AN_A
3N141020,16,277N_AN_AN_AN_A
4C4151120,13,1266175.0N_AN_AN_A
5C2181419,17,7,81122.7N_AN_AN_A
6C2161214,17,3,44445.5N_AN_AN_A
7O13915,188N_AN_AN_AN_A
8O1281598N_AN_AN_AN_A
9C2171318,16,5,62228.1N_AN_AN_A
10H11720N_AN_A3.61N_AN_AN_A
11H9619N_AN_A1.605N_AN_AN_A
12H10619N_AN_A1.855N_AN_AN_A
13H7518N_AN_A1.45N_AN_AN_A
14H8518N_AN_A1.55N_AN_AN_A
15H3316N_AN_A2.69N_AN_AN_A
16H4316N_AN_A2.79N_AN_AN_A
17H5417N_AN_A1.485N_AN_AN_A
18H6417N_AN_A1.515N_AN_AN_A
19H2214N_AN_A2.0N_AN_AN_A
20H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00070||

C12N14 Mass data:129.078978603
C13N14 Mass data:135.099107629
C12N15 Mass data:130.076013496
C13N15 Mass data:136.096142522

Miscellanea

Order_Status:DONE
Organism:hsa; map; mmu; ko; cfa
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_12633|
Comments: