Standard Compound Records

Database Entry: cq_00649

2D-Structure

3D-Structure

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Basic Information

Name:	Indole-3-acetate;Indole-3-acetic acid;Indoleacetate;Indoleacetic acid
Synonyms:	Indole-3-acetate;Indole-3-acetic acid;Indoleacetate;Indoleacetic acid;1H-Indole-3-acetic acid;1H-Indole-3-acetic acid (9CI);2338-19-4;3-(Carboxymethyl)indole;3-Iaa;3-Indoleacetic acid;54692-39-6;6305-45-9;87-51-4;AI3-24131;Acetic acid, indolyl-;CCRIS 1014;EINECS 201-748-2;EPA Pesticide Chemical Code 128915;Heteroauxin;Heteroauxinhexteroauxiniaa;Hexteroauxin;IAA;INDOLEACETIC ACID;Indol-3-ylacetic acid;Indole-3-acetic acid (8CI);Indoleacetic acid (VAN);Kyselina 3-indolyloctova [Czech];NSC 3787;Rhizopin;Rhizopon A;beta-Indoleacetic acid;beta-Indolylacetic acid;omega-Skatole carboxylic acid;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanoic acid;HMDB00197;;(1H-Indol-3-yl)-acetate;(1H-Indol-3-yl)-acetic acid;1H-Indole-3-acetate;1H-indol-3-ylacetate;1H-indol-3-ylacetic acid;2-(1H-indol-3-yl)acetate;2-(3-Indolyl)acetate;2-(3-Indolyl)acetic acid;3-Indole-Acetic acid;3-Indoleacetate;3-Indolylacetate;3-Indolylacetic acid;5-HIAA;5-Hydroxy-1H-indole-3-acetate;5-Hydroxy-1H-indole-3-acetic acid;5-Hydroxy-IAA;5-Hydroxyheteroauxin;5-Hydroxyindol-3-ylacetate;5-Hydroxyindol-3-ylacetic acid;5-Hydroxyindole-3-acetate;5-Hydroxyindole-3-acetic acid;5-Hydroxyindolylacetate;5-Hydroxyindolylacetic acid;5-Oxyindoleacetate;5-Oxyindoleacetic acid;5-hydroxy-Indole-3-acetate;5-hydroxy-Indole-3-acetic acid;Heteroauxine;Indol-3-ylacetate;Indolyl-3-acetate;Indolyl-3-acetic acid;Indolylacetate;Indolylacetic acid;Kyselina 3-indolyloctova;Skatole carboxylate;Skatole carboxylic acid;a-Iaa;alpha-IAA;alpha-Indol-3-yl-acetate;alpha-Indol-3-yl-acetic acid;b-Iaa;b-Indoleacetate;b-Indoleacetic acid;b-Indolylacetate;b-Indolylacetic acid;beta-IAA;beta-Indole-3-acetate;beta-Indole-3-acetic acid;beta-Indoleacetate;beta-Indolylacetate;indolyl-Acetate;indolyl-Acetic acid;omega-Skatole carboxylate;auxin
Molecular Weight:	175.18396
Formula:	C10H9NO2
CAS:	2338-19-4;54692-39-6;6305-45-9;87-51-4
Isomeric SMILES:	C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Canonical SMILES:	C1=CC=C2C(=C1)C(=CN2)CC(=O)O
InChI:	InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Experimental Water Solubility:	1.5 mg/mL [SHIU,WY et al.(1990)]
Predicted Water Solubility:	1.42 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):	1.41 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):	1.87 [Predicted by ALOGPS]; 1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:	C00954
PubChem SID:	149893
PubChem CID:	802
ChemIDplus:	000087514
CHEBI:	16411
HMDB:	\|HMDB00197\|
PDB Component ID:
MetaCyc ID:	\|INDOLE_ACETATE_AUXIN\|
UM-BBD ID:
BMRB ID:	\|indole_3_acetic_acid\|

NMR related

MMCD Experimental_NMR: expnmr_00165 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00197||

HMDB_EXPERIMENTAL_HSQC: HMDB00197||

HMDB_PREDICTED_HNMR: HMDB00197 ||

HMDB_PREDICTED_CNMR: HMDB00197 ||

Atom ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	C3	16	15	15,18,5	1	1	122.0	N_A	N_A	N_A
2	C3	15	14	16,17,4	2	2	120.0	N_A	N_A	N_A
3	C3	18	17	16,20,7	3	3	119.0	N_A	N_A	N_A
4	C3	17	16	15,19,6	4	4	111.0	N_A	N_A	N_A
5	C3	13	12	21,12,3	6	6	123.0	N_A	N_A	N_A
6	C2	22	21	21,14,8,9	5	5	41.9	N_A	N_A	N_A
7	C4	20	19	18,19,21	8	8	127.5	N_A	N_A	N_A
8	C4	19	18	17,20,12	9	9	136.5	N_A	N_A	N_A
9	C4	21	20	13,22,20	7	7	109.5	N_A	N_A	N_A
10	C4	14	13	22,11,10	10	10	174.0	N_A	N_A	N_A
11	N	12	11	13,19,2	11	11	N_A	N_A	N_A	N_A
12	O	11	10	14,1	12	12	N_A	N_A	N_A	N_A
13	O	10	9	14	13	12	N_A	N_A	N_A	N_A
14	H	8	8	22	N_A	N_A	3.37	N_A	N_A	N_A
15	H	9	8	22	N_A	N_A	3.37	N_A	N_A	N_A
16	H	5	5	16	N_A	N_A	6.97	N_A	N_A	N_A
17	H	4	4	15	N_A	N_A	7.13	N_A	N_A	N_A
18	H	7	7	18	N_A	N_A	7.58	N_A	N_A	N_A
19	H	6	6	17	N_A	N_A	7.34	N_A	N_A	N_A
20	H	3	3	13	N_A	N_A	6.8	N_A	N_A	N_A
21	H	2	2	12	N_A	N_A	10.85	N_A	N_A	N_A
22	H	1	1	11	N_A	N_A	12.35	N_A	N_A	N_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00197||

C12N14 Mass data:	175.063328538
C13N14 Mass data:	185.096876916
C12N15 Mass data:	176.060363431
C13N15 Mass data:	186.09391181

Miscellanea

Order_Status:	DONE
Organism:	aae; aci; ago; ana; ape; 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; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddp; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dvu; 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; ftu; gga; gka; gox; gvi; hal; hma; hpj; hpy; hsa; ilo; lic; li; lla; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mga; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; neu; nfa; noc; nph; 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; sam; sar; sas; sau; sav; sce; sco; sep; ser; sfl; sfx; sha; si; sma; sme; son; spo; sso; ssp; syc; syn; syw; tac; tbr; tcr; tde; tfu; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; chu; csa; dde; ddpo; dge; dvl; ecc; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; ftl; gbe; gfo; hac; hch; hpa; jan; ko; lil; lma; lwe; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mva; nar; nca; net; osa; pat; pca; pcr; pde; pen; pin; pmi; pmn; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sal; saz; sbo; sdn; sfr; sfu; she; shm; shw; sil; sit; sru; ssn; sus; syd; sye; syf; syg; ter; xla; xtr; asp76114; avar240292; bbro518; bjap224911; blic279010; bmal243160; bpse28450; cvio243365; goxy290633; gvio251221; hmar272569; llac1360; mace188937; mcap243233; mtbcdc; mtbrv; mxan246197; neur228410; noce323261; npha348780; nwin323098; parc259536; pcar338963; pmar74546; psp117; reut264198; rsph272943; saur93062; selo1140; sepi176279; sepi176280; smel382; spom246200; ssp1131-1; ssp1131; sthe264199; acr; afm; afw; ajs; amt; ang; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bra; bvi; cbe; cbo; cdf; cfa; ckl; csc; cth; deb; drm; dsy; fps; gur; har; hha; hne; maq; mbb; mbn; mem; mgi; mjl; mms; mmw; mpt; mxa; nha; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pna; pnu; ppf; prw; pvi; rpe; rrs; rsh; rsq; sao; sat; sbl; sen; shn; slo; smd; spc; spu; stp; swi; syr; syx; tet; vco; vei; xau; xom
Location:
Isomer:
Salt:
Data Source:	kegg;tair;hmdb;biocyc
Similar Structure:
Comments: