Standard Compound Records

Database Entry: cq_09878

2D-Structure

3D-Structure

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Basic Information

Name:Levocarnitine;(R)-Carnitine
Synonyms:Levocarnitine;(R)-Carnitine;(-)-Carnitine;(-)-L-Carnitine;(3-Carboxy-2-hydroxypropyl)trimethyl-ammonium hydroxide, inner salt;(L-3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt;(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide;1-CARNITINE;1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt;1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-;1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2R)-;1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (R)-;3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt;541-15-1;7634-98-2;Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, L-;Carnitine;Carnitine, (-)-;Carnitine, L-;Carnitor;DRG-0211;EINECS 208-768-0;Karnitin;L-(-)-Carnitine;L-Carnitine;Levocarnitina [Spanish];Levocarnitine [USAN:INN];Levocarnitinum [Latin];ST 198;Vitamin BT;gamma-Trimethyl-ammonium-beta-hydroxybutirate;gamma-Trimethyl-beta-hydroxybutyrobetaine;(3R)-3-hydroxy-4-trimethylammonio-butanoate;gamma-Trimethyl-hydroxybutyrobetaine;3-hydroxy-4-trimethylammoniobutanoate;R-(-)-3-hydroxy-4-trimethylaminobutyrate;vitamin B T;bicarnesine;(S)-carnitine;L-gamma-trimethyl-beta-hydroxybutyrobetaine;3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium;Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt;carnitine (L-form)
Molecular Weight:161.1989
Formula:C7H15NO3
CAS:541-15-1;7634-98-2;44985-71-9;541-15-1;08-06-7783
Isomeric SMILES:C[N+](C)(C)C[C@@H](CC(=O)[O-])O
Canonical SMILES:C[N+](C)(C)CC(CC(=O)[O-])O
InChI:InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-5.48 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13951
PubChem SID:154219
PubChem CID:10917
ChemIDplus:000541151
CHEBI:
HMDB:
PDB Component ID:|152|
MetaCyc ID:|CARNITINE|
UM-BBD ID:
BMRB ID:|L_carnitine|

NMR related

MMCD Experimental_NMR: expnmr_00170 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C419923,1,1777177.5N_AN_AN_A
2C2231119,25,12,134442.158.162N_AN_A
3N261424,20,21,2288N_A69.383N_AN_A
4O11191010N_A7.547N_AN_A
5O177191110N_AN_AN_AN_A
6C3251323,24,18,166665.373.121N_AN_A
7C2241226,25,14,155573.440.762N_AN_A
8O18825,299N_AN_AN_AN_A
9C1201026,3,4,51155.0178.748N_AN_A
10C1211026,6,7,82155.061.306N_AN_A
11C1221026,9,10,113155.052.886N_AN_A
12H12423N_AN_A2.4253.636N_AN_A
13H13423N_AN_A2.6753.298N_AN_A
14H16625N_AN_A4.076.516N_AN_A
15H14524N_AN_A3.2653.825N_AN_A
16H15524N_AN_A3.5153.965N_AN_A
17H3320N_AN_A3.34.355N_AN_A
18H4320N_AN_A3.34.232N_AN_A
19H5320N_AN_A3.34.276N_AN_A
20H6321N_AN_A3.34.319N_AN_A
21H7321N_AN_A3.34.241N_AN_A
22H8321N_AN_A3.35.356N_AN_A
23H9322N_AN_A3.34.074N_AN_A
24H10322N_AN_A3.33.904N_AN_A
25H11322N_AN_A3.36.120N_AN_A
26H2218N_AN_A4.811.102N_AN_A

Mass Spectra related

C12N14 Mass data:161.105193353
C13N14 Mass data:168.128677218
C12N15 Mass data:162.102228246
C13N15 Mass data:169.125712111

Miscellanea

Order_Status:DONE
Organism:ath_tair; aaeo63363; aful2234; amar234826; aper56636; asp62977; asp76114; bant191218; bant260779; bant261594; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; deth61435; dvul882; ecar218491; eco; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; nmen491; nmen65699; nsp103690; oihe182710; pacn267747; paer287; past100379; pflu205922; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; rpal258594; rpro782; rsol305; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scer-s28-01; scoe1902; sdys300267; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1148; ssp84588; sthe264199; sthe299768; stok111955; styp99287; taci2303; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_00232||cq_00342|
Comments: