Standard Compound Records

Database Entry: cq_00305

2D-Structure

3D-Structure

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Basic Information

Name:5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid
Synonyms:5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;627-95-2;660-88-8;EINECS 211-544-5;NSC 58383;NSC 73123;Pentanoic acid, 5-amino- (9CI);Valeric acid, 5-amino- (8CI);delta-Amino-n-valeric acid;5-aminopentanoic acid;5-Aminovalerate;H2N(CH2)4COOH;delta-Amino-n-valerate;delta-Aminovalerate;delta-Aminovaleric acid
Molecular Weight:117.14634
Formula:C5H11NO2
CAS:627-95-2;660-88-8
Isomeric SMILES:C(CCN)CC(=O)O
Canonical SMILES:C(CCN)CC(=O)O
InChI:InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Experimental Water Solubility:1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:201 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.63 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.74 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00431
PubChem SID:213818
PubChem CID:138
ChemIDplus:000660888
CHEBI:15887
HMDB:|HMDB03355|
PDB Component ID:
MetaCyc ID:|5-AMINOPENTANOATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00412 ||

HMDB_EXPERIMENTAL_HNMR: HMDB03355||

HMDB_EXPERIMENTAL_HSQC: HMDB03355||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2171219,15,6,73335.8N_AN_AN_A
2C2191417,18,10,111121.8N_AN_AN_A
3C4151017,13,1255177.5N_AN_AN_A
4C2181319,16,8,92232.1N_AN_AN_A
5O13815,177N_AN_AN_AN_A
6O1271587N_AN_AN_AN_A
7C2161118,14,4,54441.7N_AN_AN_A
8N14916,2,366N_AN_AN_AN_A
9H6417N_AN_A2.23N_AN_AN_A
10H7417N_AN_A2.23N_AN_AN_A
11H10619N_AN_A1.56N_AN_AN_A
12H11619N_AN_A1.56N_AN_AN_A
13H8518N_AN_A1.55N_AN_AN_A
14H9518N_AN_A1.55N_AN_AN_A
15H4316N_AN_A2.65N_AN_AN_A
16H5316N_AN_A2.65N_AN_AN_A
17H1113N_AN_A12.35N_AN_AN_A
18H2214N_AN_A2.0N_AN_AN_A
19H3214N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03355||

C12N14 Mass data:117.078978603
C13N14 Mass data:122.095752792
C12N15 Mass data:118.076013496
C13N15 Mass data:123.092787685

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa; aful2234; asp62977; asp76114; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; bmal243160; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; cbur227377; cdip1717; ceff196164; cglu196627; cjej192222; cjej195099; cper1502; ctep194439; cvio243365; deth61435; dvul882; ecol83334-1; erum254945; erum302405; gkau235909; gsul35554; gvio251221; hinf71421; hmar272569; iloi283942; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mcap243233; mlep1769; mlot381; mthe187420; mxan246197; neur228410; nfar247156; nmen491; nmen65699; nsp103690; oihe182710; paer287; pfur186497; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psp264201; ptor263820; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo295319; ssol2287; ssp84588; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vvul216895; wsuc844; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; amt; cba; cbf; cbh
Location:Fridge C UW Box 1 C1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_12806|
Comments: