Standard Compound Records

Database Entry: cq_01426

2D-Structure

3D-Structure

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Basic Information

Name:D-2-Aminobutyrate;D-2-Aminobutyric acid;D-2-Aminobutanoic acid;(R)-2-Aminobutanoic acid
Synonyms:D-2-Aminobutyrate;D-2-Aminobutyric acid;D-2-Aminobutanoic acid;(R)-2-Aminobutanoic acid;2623-91-8;C02261;(2S)-2-aminobutanoic acid;HMDB00581;HMDB00650;;D-alpha-aminobutyric acid;(2R)-2-aminobutanoic acid;(R)-2-amino-Butanoate;(R)-2-amino-Butanoic acid;2-Aminobutanoate;2-Aminobutanoic acid;Alpha-aminobutyric acid;D-(-)-2-aminobutyric acid;D-2-Aminobuttersaeure;2-aminobutyrate;2-aminobutyric acid;2-amino-n-butyric Acid;butyrine
Molecular Weight:103.11976
Formula:C4H9NO2
CAS:2623-91-8;2835-81-6
Isomeric SMILES:CC[C@H](C(=O)O)N
Canonical SMILES:CCC(C(=O)O)N
InChI:InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Experimental Water Solubility:200 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 200.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:358 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.5 [Predicted by PubChem via XLOGP]; -2.50 [MEYLAN,WM & HOWARD,PH (1995)]; -2.54 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02261
PubChem SID:5323
PubChem CID:439691
ChemIDplus:
CHEBI:28797
HMDB:|HMDB00581||HMDB00650|
PDB Component ID:|ABA|
MetaCyc ID:|CPD-3686|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00393 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00650||

HMDB_EXPERIMENTAL_HSQC: HMDB00581|| HMDB00650||

HMDB_PREDICTED_HNMR: HMDB00650 ||

HMDB_PREDICTED_CNMR: HMDB00650 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161213,15,12,93358.0N_AN_A57.2
2C413916,11,1044175.0N_AN_A176.1
3C2151116,14,7,82227.1N_AN_A25.0
4N12816,2,355N_AN_AN_AN_A
5O11713,166N_AN_AN_AN_A
6O1061376N_AN_AN_AN_A
7C1141015,4,5,6118.4N_AN_A9.7
8H9516N_AN_A3.49N_AN_AN_A
9H7415N_AN_A1.82N_AN_AN_A
10H8415N_AN_A1.82N_AN_AN_A
11H4314N_AN_A0.96N_AN_AN_A
12H5314N_AN_A0.96N_AN_AN_A
13H6314N_AN_A0.96N_AN_AN_A
14H2212N_AN_A8.81N_AN_AN_A
15H3212N_AN_A8.81N_AN_AN_A
16H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00581|| HMDB00650||

C12N14 Mass data:103.063328538
C13N14 Mass data:107.07674789
C12N15 Mass data:104.060363431
C13N15 Mass data:108.073782783

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 J5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_01474|
Comments: