Standard Compound Records

Database Entry: cq_00592

2D-Structure

3D-Structure

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Basic Information

Name:Pantothenate;Pantothenic acid;(R)-Pantothenate
Synonyms:Pantothenate;Pantothenic acid;(R)-Pantothenate;(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine;3563-85-7;4-04-00-02569 (Beilstein Handbook Reference);79-83-4;BRN 1727064;Chick antidermatitis factor;D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine;D-Pantothenic acid;EINECS 201-229-0;HSDB 1020;Kyselina pantothenova [Czech];N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine;PANTOTHENIC ACID;Vitamin B3;Vitamin B5;beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-;beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI);3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid;3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxo-butyl]amino]propanoic acid;HMDB00210;;(+)-Pantothenate;(+)-Pantothenic acid;(D)-(+)-Pantothenate;(D)-(+)-Pantothenic acid;D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine;D-Pantothenate;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid
Molecular Weight:219.23498
Formula:C9H17NO5
CAS:3563-85-7;79-83-4
Isomeric SMILES:CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
Canonical SMILES:CC(C)(CO)C(C(=O)NCCC(=O)O)O
InChI:InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Experimental Water Solubility:1000.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:60.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.11 [Predicted by ALOGPS]; -1.3 [Predicted by PubChem via XLOGP]; -1.69 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00864
PubChem SID:149588
PubChem CID:6613
ChemIDplus:000079834
CHEBI:7916
HMDB:|HMDB00210|
PDB Component ID:|PAU|
MetaCyc ID:|PANTOTHENATE|
UM-BBD ID:
BMRB ID:|Pantothenate|

NMR related

MMCD Experimental_NMR: expnmr_00289 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00210||

HMDB_EXPERIMENTAL_HSQC: HMDB00210||

HMDB_PREDICTED_HNMR: HMDB00210 ||

HMDB_PREDICTED_CNMR: HMDB00210 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2302129,24,15,163337.8N_AN_AN_A
2C2292030,23,13,144436.2N_AN_AN_A
3N231529,25,41010N_AN_AN_AN_A
4C4251723,31,1988172.0N_AN_AN_A
5C3312225,32,22,177777.4N_AN_AN_A
6C4322331,26,28,279939.3N_AN_AN_A
7O221431,31414N_AN_AN_AN_A
8O1911251515N_AN_AN_AN_A
9C1262432,5,6,71116.4N_AN_AN_A
10C2281932,21,11,125568.4N_AN_AN_A
11C1271832,8,9,102116.4N_AN_AN_A
12O211328,21111N_AN_AN_AN_A
13C4241630,18,2066177.5N_AN_AN_A
14O1810241212N_AN_AN_AN_A
15O201224,11312N_AN_AN_AN_A
16H15830N_AN_A2.49N_AN_AN_A
17H16830N_AN_A2.49N_AN_AN_A
18H13729N_AN_A3.47N_AN_AN_A
19H14729N_AN_A3.47N_AN_AN_A
20H17931N_AN_A4.14N_AN_AN_A
21H5526N_AN_A1.11N_AN_AN_A
22H6526N_AN_A1.11N_AN_AN_A
23H7526N_AN_A1.11N_AN_AN_A
24H11628N_AN_A3.325N_AN_AN_A
25H12628N_AN_A3.575N_AN_AN_A
26H8527N_AN_A1.11N_AN_AN_A
27H9527N_AN_A1.11N_AN_AN_A
28H10527N_AN_A1.11N_AN_AN_A
29H4423N_AN_A8.01N_AN_AN_A
30H3322N_AN_A4.14N_AN_AN_A
31H2221N_AN_A4.78N_AN_AN_A
32H1120N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00210||

C12N14 Mass data:219.110672661
C13N14 Mass data:228.140866202
C12N15 Mass data:220.107707555
C13N15 Mass data:229.137901095

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; ava; baa; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; cta; ctc; cte; cvi; daga; dame; d; r; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; eco; ecs; efa; ehan; ehvu; eosa; esof; estu; etae; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; il; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mfl; mle; mlo; mma; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; par; pfl; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; as; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tbd; tbr; tcr; tde; tel; tfu; tma; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; pk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; bxe; cch; cfa; cff; chu; cno; cph; csa; cya; cyb; dar; dde; dge; dre; dvl; eci; ecp; emte; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; ko; ldb; lil; lma; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sas; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; swo; syd; sye; syf; syg; tcx; tdn; ter; xla; ypa; ypk; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; bant260779; bant261594; baph198804; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lxyl281090; mcap243233; meta; mkan190192; mlep1769; mlot381; mmob267748; mmyc44101; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden243275; tden292415; tden326298; telo197221; tmar2336; tten119072; tthe300852; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; ani; aor; aph; apl; bad; baf; bay; bbt; bbu; bcy; bga; bml; bmn; bmv; bov; bpd; bpl; bra; btl; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cha; cjd; cjj; ckl; cmi; cpf; cpr; csc; cth; deb; drm; dsy; ech; ecn; ecv; eli; ent; erg; eru; erw; fjo; fno; fps; ftn; ftw; gur; har; jan; kra; lbj; lbr; lbu; lip; llc; llm; mbb; mgi; mjl; mmo; mms; mmw; mpt; mpu; msy; mul; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spu; ssa; ste; stp; sun; sus; swi; syr; syx; tan; tme; tpa; tpt; tte; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: