Standard Compound Records

Database Entry: cq_01301

2D-Structure

3D-Structure

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Basic Information

Name:Indolelactate
Synonyms:Indolelactate;1821-52-9;3-(Indol-3-yl)lactic acid;EINECS 217-347-0;Indole-3-lactic acid;alpha-Hydroxy-1H-indole-3-propanoic acid;2-hydroxy-3-(1H-indol-3-yl)propanoic acid;HMDB00671;
Molecular Weight:205.20994
Formula:C11H11NO3
CAS:1821-52-9
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
InChI:InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
Experimental Water Solubility:17 mg/mL [HMP experimental]
Predicted Water Solubility:2.24 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.33 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02043
PubChem SID:669834
PubChem CID:92904
ChemIDplus:001821529
CHEBI:24813
HMDB:|HMDB00671|
PDB Component ID:|3IL|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00384 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00671||

HMDB_EXPERIMENTAL_HSQC: HMDB00671||

HMDB_PREDICTED_HNMR: HMDB00671 ||

HMDB_PREDICTED_CNMR: HMDB00671 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191818,21,611122.0N_AN_AN_A
2C3181719,20,522120.0N_AN_AN_A
3C3212019,23,833119.0N_AN_AN_A
4C3201918,22,744111.0N_AN_AN_A
5C3161524,15,466123.0N_AN_AN_A
6C2252424,26,9,105534.2N_AN_AN_A
7C4232221,22,2488127.5N_AN_AN_A
8C4222120,23,1599136.5N_AN_AN_A
9C4242316,25,2377111.0N_AN_AN_A
10C3262525,17,14,11101074.3N_AN_AN_A
11C4171626,13,121111173.0N_AN_AN_A
12N151416,22,31212N_AN_AN_AN_A
13O141326,21313N_AN_AN_AN_A
14O131217,11414N_AN_AN_AN_A
15O1211171514N_AN_AN_AN_A
16H9925N_AN_A2.725N_AN_AN_A
17H10925N_AN_A2.975N_AN_AN_A
18H111026N_AN_A4.48N_AN_AN_A
19H6619N_AN_A6.97N_AN_AN_A
20H5518N_AN_A7.13N_AN_AN_A
21H8821N_AN_A7.58N_AN_AN_A
22H7720N_AN_A7.34N_AN_AN_A
23H4416N_AN_A7.18N_AN_AN_A
24H3315N_AN_A10.85N_AN_AN_A
25H2214N_AN_A4.14N_AN_AN_A
26H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00671||

C12N14 Mass data:205.073893225
C13N14 Mass data:216.11079644
C12N15 Mass data:206.070928118
C13N15 Mass data:217.107831334

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; hsa; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sen; ypi
Location:Fridge C UW Box 2 I6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: