Standard Compound Records

Database Entry: cq_00791

2D-Structure

3D-Structure

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Basic Information

Name:trans-4-Hydroxy-L-proline
Synonyms:trans-4-Hydroxy-L-proline;138-46-5;17210-41-2;21105-75-9;24784-87-0;4-Hydroxy-2-pyrrolidinecarboxylic acid;4-Hydroxy-L-proline;51-35-4;54733-36-7;EINECS 200-091-9;HYDROXYPROLINE;Hydroxy-L-proline;Hydroxyproline (VAN);Hypro;L-4-Hydroxyproline;L-Proline, 4-hydroxy-;L-Proline, 4-hydroxy-, (4R)-;L-Proline, 4-hydroxy-, trans-;L-Proline, 4-hydroxy-, trans- (9CI);NSC 46704;Oxaceprol;Proline, 4-hydroxy- (VAN);Proline, 4-hydroxy-, L-;trans-4-Hydroxyproline;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
Molecular Weight:131.12986
Formula:C5H9NO3
CAS:138-46-5;17210-41-2;21105-75-9;24784-87-0;51-35-4;54733-36-7
Isomeric SMILES:C1[C@H](CN[C@@H]1C(=O)O)O
Canonical SMILES:C1C(CNC1C(=O)O)O
InChI:InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Experimental Water Solubility:3.61E+005 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:487.19 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.17 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.31 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01157
PubChem SID:148602
PubChem CID:5810
ChemIDplus:000051354
CHEBI:18095
HMDB:
PDB Component ID:|HYP|
MetaCyc ID:|4-HYDROXY-L-PROLINE|
UM-BBD ID:
BMRB ID:|trans_4_hydroxy_L_proline|

NMR related

MMCD Experimental_NMR: expnmr_00125 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3181616,13,14,94455.462.135N_AN_A
2C2161418,17,6,71139.739.280N_AN_A
3N131118,15,366N_A43.635N_AN_A
4C4141218,11,1055175.0185.473N_AN_A
5C3171516,15,12,83371.376.994N_AN_A
6C2151313,17,4,52259.059.422N_AN_A
7O11914,188N_AN_AN_AN_A
8O1081498N_AN_AN_AN_A
9O121017,277N_AN_AN_AN_A
10H9718N_AN_A3.625.203N_AN_A
11H6516N_AN_A1.8452.915N_AN_A
12H7516N_AN_A2.0953.345N_AN_A
13H8617N_AN_A3.325.273N_AN_A
14H4415N_AN_A2.7753.383N_AN_A
15H5415N_AN_A3.0254.626N_AN_A
16H3313N_AN_A2.01.262N_AN_A
17H1111N_AN_A12.356.242N_AN_A
18H2212N_AN_A4.81-0.036N_AN_A

Mass Spectra related

C12N14 Mass data:131.05824316
C13N14 Mass data:136.075017349
C12N15 Mass data:132.055278054
C13N15 Mass data:137.072052243

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; cbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; e; of; estu; etae; evvi; ezma; ftu; gka; gox; gsu; gvi; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mle; mlo; mma; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; gi; 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; sas; 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; sto; stt; sty; yc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dcbr; dde; dge; dvl; eci; ecp; ecsv; emte; esja; esof; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mkm; mmc; mmr; msm; mst; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pgi; 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; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; swo; syc; syd; sye; syf; syg; tcx; tdn; ter; tpe; xla; xtr; ypa; ypn; acb; acr; afm; afw; amt; ani; aor; aph; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; dsy; ech; ecv; eli; ent; fjo; fps; ftn; ftw; gga; gur; har; hbu; hip; kra; lbj; lip; llm; lre; mbb; mem; mgi; mjl; mms; mmw; mpt; mse; msi; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_02055||cq_02056||cq_00691||cq_02164|
Comments: