Standard Compound Records

Database Entry: cq_10761

2D-Structure

3D-Structure

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Basic Information

Name:Glycyl-L-proline
Synonyms:L-Proline, 1-glycyl-;Proline, 1-glycyl- , L-;1-Glycylproline;7: PN: WO03052099 PAGE: 83 claimed sequence;Glycyl-L- proline;N-Glycyl-L-proline;N-Glycylproline;L-Proline, glycyl-;1-(Aminoacetyl)proline;704-15-4;Proline, 1-glycyl-, L-;1-glycylpyrrolidine-2-carboxylic acid;1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;1-(2-amino-1-oxo-ethyl)pyrrolidine-2-carboxylic acid;HMDB00721;
Molecular Weight:172.18178
Formula:C7H12N2O3
CAS:704-15-4
Isomeric SMILES:C1CC(N(C1)C(=O)CN)C(=O)O
Canonical SMILES:C1CC(N(C1)C(=O)CN)C(=O)O
InChI:InChI=1/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:279 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.3 [Predicted by PubChem via XLOGP]; -2.64 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:249336
PubChem CID:79101
ChemIDplus:
CHEBI:
HMDB:|HMDB00721|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|gly_pro|

NMR related

MMCD Experimental_NMR: expnmr_00610 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00721||

HMDB_PREDICTED_HNMR: HMDB00721 ||

HMDB_PREDICTED_CNMR: HMDB00721 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O151018,11111N_AN_AN_AN_A
2O149191010N_AN_AN_AN_A
3O138181211N_AN_AN_AN_A
4N161120,2,388N_AN_AN_AN_A
5N171224,21,1999N_AN_AN_AN_A
6C2201516,19,4,54441.4N_AN_AN_A
7C3241917,23,18,125560.9N_AN_AN_A
8C2211617,22,6,73345.7N_AN_AN_A
9C2231824,22,10,112228.6N_AN_AN_A
10C2221721,23,8,91122.6N_AN_AN_A
11C4191414,17,2066168.0N_AN_AN_A
12C4181315,13,2477175.0N_AN_AN_A
13H1115N_AN_A12.35N_AN_AN_A
14H2216N_AN_A5.12N_AN_AN_A
15H3216N_AN_A5.12N_AN_AN_A
16H4320N_AN_A3.54N_AN_AN_A
17H5320N_AN_A3.54N_AN_AN_A
18H12724N_AN_A4.33N_AN_AN_A
19H6421N_AN_A3.41N_AN_AN_A
20H7421N_AN_A3.51N_AN_AN_A
21H10623N_AN_A2.075N_AN_AN_A
22H11623N_AN_A2.325N_AN_AN_A
23H8522N_AN_A1.92N_AN_AN_A
24H9522N_AN_A2.02N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00721||

C12N14 Mass data:172.084792262
C13N14 Mass data:179.108276127
C12N15 Mass data:174.078862048
C13N15 Mass data:181.102345913

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A4
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: