Standard Compound Records

Database Entry: cq_03161

2D-Structure

3D-Structure

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Basic Information

Name:5-Hydroxyindoleacetate
Synonyms:5-Hydroxyindoleacetate;113303-91-6;1321-73-9;1H-Indole-3-acetic acid, 5-hydroxy-;5-22-05-00203 (Beilstein Handbook Reference);5-HIAA;5-Hydroxy-1H-indole-3-acetic acid;5-Hydroxy-IAA;5-Hydroxyheteroauxin;5-Hydroxyindol-3-ylacetic acid;5-Hydroxyindole-3-acetic acid;5-Hydroxyindoleacetic acid;5-Hydroxyindolylacetic acid;5-Oxyindoleacetic acid;54-16-0;99155-61-0;BRN 0168797;CCRIS 4423;EINECS 200-195-4;Hydroxyindoleacetic acid;INDOLEACETIC ACID, 5-HYDROXY-;Indole-3-acetic acid, 5-hydroxy-;NSC 90432;2-(5-hydroxy-1H-indol-3-yl)acetic acid;2-(5-hydroxy-1H-indol-3-yl)ethanoic acid;HMDB00763;HMDB00465;;5-Hydroxy-1H-indole-3-acetate;5-Hydroxy-3-indolylacetate;5-Hydroxyindol-3-ylacetate;5-Hydroxyindole-3-acetate;5-Oxyindoleacetate;5-hydroxy-Indole-3-acetate;5-hydroxy-Indole-3-acetic acid;Hydroxyindoleacetate
Molecular Weight:191.18336
Formula:C10H9NO3
CAS:113303-91-6;1321-73-9;54-16-0;99155-61-0
Isomeric SMILES:C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Canonical SMILES:C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
InChI:InChI=1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Experimental Water Solubility:24 mg/mL [HMP experimental]
Predicted Water Solubility:56.9 mg/mL [MEYLAN,WM et al. (1996)]; 1.79 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.28 [Predicted by ALOGPS]; 1.1 [Predicted by PubChem via XLOGP]; 1.01 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05635
PubChem SID:148706
PubChem CID:1826
ChemIDplus:000054160
CHEBI:
HMDB:|HMDB00763||HMDB00465|
PDB Component ID:
MetaCyc ID:|5-HYDROXYINDOLE_ACETATE|
UM-BBD ID:
BMRB ID:|5_hydroxyindoleacetate|

NMR related

MMCD Experimental_NMR: expnmr_00482 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00763||

HMDB_EXPERIMENTAL_HSQC: HMDB00763||

HMDB_PREDICTED_HNMR: HMDB00763 ||

HMDB_PREDICTED_CNMR: HMDB00763 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161517,19,511111.0N_AN_AN_A
2C3171616,20,622112.5N_AN_AN_A
3C3181719,21,744103.5N_AN_AN_A
4C3141322,13,455123.0N_AN_AN_A
5C2232222,15,8,93341.9N_AN_AN_A
6C4191816,18,1277152.5N_AN_AN_A
7C4201917,21,1399129.0N_AN_AN_A
8C4212018,20,2288129.0N_AN_AN_A
9C4222114,23,2166109.5N_AN_AN_A
10C4151423,11,101010174.0N_AN_AN_A
11N131214,20,31111N_AN_AN_AN_A
12O121119,21212N_AN_AN_AN_A
13O111015,11313N_AN_AN_AN_A
14O109151413N_AN_AN_AN_A
15H8823N_AN_A3.37N_AN_AN_A
16H9823N_AN_A3.37N_AN_AN_A
17H5516N_AN_A6.65N_AN_AN_A
18H6617N_AN_A7.16N_AN_AN_A
19H7718N_AN_A6.65N_AN_AN_A
20H4414N_AN_A6.8N_AN_AN_A
21H3313N_AN_A10.85N_AN_AN_A
22H2212N_AN_A9.83N_AN_AN_A
23H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00763||

C12N14 Mass data:191.05824316
C13N14 Mass data:201.091791538
C12N15 Mass data:192.055278054
C13N15 Mass data:202.088826432

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; btk; bur; cal; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtan; dtni; dyli; eath; eba; ebna; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; gka; gox; gvi; hal; hma; hsa; ilo; lac; l; c; lil; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mga; mja; mka; mle; mlo; mma; mmp; mmu; mpa; mpe; msu; mtc; mth; mtu; nfa; noc; nwi; oih; pae; pai; par; pfl; pfo; pha; plu; pma; pmm; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; sak; sam; sar; sas; sau; sav; sce; sco; sep; ser; s; l; sfx; sha; sil; sma; sme; son; spb; spo; spz; sso; ssp; syc; syn; syw; tac; tbr; tcr; tde; tfu; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; yps; aau; aav; aba; abo; aeh; aha; art; azo; bam; bch; bcn; bmf; bpm; bta; bte; btl; bxe; cch; cfa; chu; csa; dde; eci; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hch; jan; ko; lic; lma; lsl; mav; mes; mkm; mmc; msm; mst; mva; mxa; nar; nca; nph; osa; pat; pca; pcr; pde; pen; pin; pmi; pmn; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rxy; saa; sab; sal; sao; saz; sbo; sdn; sfl; sfr; sfu; she; shm; shw; sit; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syf; syg; ter; xla; xtr; afm; ajs; ang; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cbo; cdf; ckl; cmi; dsy; fps; ftw; hwa; maq; mbb; mbu; mcc; mgi; mjl; mms; mpt; msi; nha; nmc; pap; pau; pic; pmb; pmc; pme; pmf; pmg; pna; ppf; rci; rpe; rrs; sat; sbl; sen; shn; slo; spc; spu; ssa; stp; swi; syr; syx; vco; vei; xom
Location:Fridge C UW Box 4 C2
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: