Standard Compound Records

Database Entry: cq_00342

2D-Structure

3D-Structure

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Basic Information

Name:Carnitine;gamma-Trimethyl-hydroxybutyrobetaine;3-Hydroxy-4-trimethylammoniobutanoate
Synonyms:Carnitine;gamma-Trimethyl-hydroxybutyrobetaine;3-Hydroxy-4-trimethylammoniobutanoate;(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt;461-06-3;Carnitina [INN-Spanish];Carnitine [INN];Carnitinum [INN-Latin];3-hydroxy-4-trimethylammonio-butanoate;HMDB00062;HMDB01467;;L-Carnitine;(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate;(-)-carnitine;(-)-l-carnitine;(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide;(r)-carnitine;(s)-carnitine;1-CARNITINE;3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium;Bicarnesine;Carniking;Carniking 50;Carnilean;Carnitene;Carnitor;D-carnitine;DL-carnitine;Gamma-trimethyl-ammonium-beta-hydroxybutirate;Gamma-trimethyl-beta-hydroxybutyrobetaine;Karnitin;L-(-)-carnitine;L-gamma-trimethyl-beta-hydroxybutyrobetaine;Levocarnitina;Levocarnitine;Levocarnitine chloride;Levocarnitine l carnitine;Levocarnitinum;R-(-)-3-hydroxy-4-trimethylaminobutyrate;Vitamin BT;L(-)-Carnitine;(3R)-3-hydroxy-4-trimethylammonio-butanoate;S-(+)-3-hydroxy-4-trimethylaminobutyrate;carnitine (D-form);Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt
Molecular Weight:161.1989
Formula:C7H15NO3
CAS:461-06-3;541-15-1;541-14-0;406-76-8
Isomeric SMILES:C[N+](C)(C)CC(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-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 5.33 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.90 [Predicted by ALOGPS]; -5.48 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00487
PubChem SID:213730
PubChem CID:288
ChemIDplus:000461063
CHEBI:17126
HMDB:|HMDB00062||HMDB01467|
PDB Component ID:|152|
MetaCyc ID:|CARNITINE||D-CARNITINE|
UM-BBD ID:
BMRB ID:|D_carnitine|

NMR related

MMCD Experimental_NMR: expnmr_00033 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00062||

HMDB_EXPERIMENTAL_CNMR: HMDB00062||

HMDB_EXPERIMENTAL_HSQC: HMDB00062||

HMDB_PREDICTED_HNMR: HMDB00062 ||

HMDB_PREDICTED_CNMR: HMDB00062 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1201026,3,4,51155.0N_AN_AN_A
2N261420,21,22,2488N_AN_AN_AN_A
3C1211026,6,7,82155.0N_AN_AN_A
4C1221026,9,10,113155.0N_AN_AN_A
5C2241226,25,14,155573.4N_AN_AN_A
6C3251324,18,23,166665.3N_AN_AN_A
7O18825,299N_AN_AN_AN_A
8C2231125,19,12,134442.1N_AN_AN_A
9C419923,1,1777177.5N_AN_AN_A
10O11191010N_AN_AN_AN_A
11O177191110N_AN_AN_AN_A
12H3320N_AN_A3.3N_AN_AN_A
13H4320N_AN_A3.3N_AN_AN_A
14H5320N_AN_A3.3N_AN_AN_A
15H6321N_AN_A3.3N_AN_AN_A
16H7321N_AN_A3.3N_AN_AN_A
17H8321N_AN_A3.3N_AN_AN_A
18H9322N_AN_A3.3N_AN_AN_A
19H10322N_AN_A3.3N_AN_AN_A
20H11322N_AN_A3.3N_AN_AN_A
21H14524N_AN_A3.265N_AN_AN_A
22H15524N_AN_A3.515N_AN_AN_A
23H16625N_AN_A4.07N_AN_AN_A
24H12423N_AN_A2.425N_AN_AN_A
25H13423N_AN_A2.675N_AN_AN_A
26H2218N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00062||

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:aae; aci; afu; ama; ana; ape; atc; ath; atu; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; epta; rg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; ms; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pgi; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sm; smu; son; spa; spg; spm; spn; spo; spr; sps; spt; spy; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; abo; aeh; ava; ayw; baf; bam; bch; bcn; bmf; bpm; bpn; bta; bte; bxe; cch; chu; chy; csa; cta; cya; cyb; dde; deh; dsy; eci; ecp; ecsv; emte; erg; esja; espu; fal; fra; ftf; ftl; gbe; gme; hch; hso; jan; ko; lma; lsa; lsl; mag; mcp; mes; mst; msu; mta; net; nmu; noc; nph; nwi; osa; pat; pca; pfo; pha; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rme; rpb; rpc; rru; rsp; saa; sab; sak; sbo; sde; sdy; sgl; she; shm; sit; sme; spb; spz; sru; ssn; syd; sye; syf; tbd; tcr; tcx; tdn; ter; xcv; xla; ypa; ypn; 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; 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; aau; aav; aba; ace; ade; afm; aha; ajs; ani; aor; aph; apl; art; asa; azo; bad; bbk; bci; bml; bmn; bmv; bpd; bpl; bra; btl; bvi; cdf; cfa; cfe; cff; cjj; cmi; cno; cpf; cph; cpr; cth; dge; dvl; ech; ecv; eli; eppa; fth; ftn; gfo; gga; hac; har; hha; hne; hpa; hwa; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lwe; maq; mav; mbb; mbu; mem; mfa; mgm; mhu; mkm; mmc; mmq; mmr; mpt; msm; mtp; mul; mva; mxa; nar; nha; nmc; nse; ooe; pau; pcr; pde; pen; pic; pin; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppd; ppe; rle; rma; rpd; rpe; rsh; rxy; sae; sal; sao; sat; saz; sbl; sdn; sen; sfr; sfu; sfv; shn; shw; slo; spd; sph; spi; spj; spk; spu; ssa; ste; stp; sus; swo; syg; tbr; vco; vei; xom; xtr; yen; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00232||cq_09878|
Comments: