Standard Compound Records

Database Entry: cq_03146

2D-Structure

3D-Structure

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Basic Information

Name:Phenyllactate
Synonyms:Phenyllactate;C05607;2-hydroxy-3-phenyl-propanoic acid;phenyllactic acid
Molecular Weight:166.1739
Formula:C9H10O3
CAS:7326-19-4
Isomeric SMILES:C1=CC=C(C=C1)CC(C(=O)O)O
Canonical SMILES:C1=CC=C(C=C1)CC(C(=O)O)O
InChI:InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:59.9 mg/mL [MEYLAN,WM et al. (1996)]; 9.83 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.83 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.84 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05607
PubChem SID:7930
PubChem CID:3848
ChemIDplus:
CHEBI:8100
HMDB:|HMDB00779|
PDB Component ID:
MetaCyc ID:|CPD-7999|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00779||

HMDB_EXPERIMENTAL_HSQC: HMDB00779||

HMDB_PREDICTED_HNMR: HMDB00779 ||

HMDB_PREDICTED_CNMR: HMDB00779 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141115,16,311126.0N_AN_A126.0
2C3151214,17,422128.5N_AN_A129.3
3C3161214,18,532128.5N_AN_A129.3
4C3171315,20,644127.5N_AN_A127.8
5C3181316,20,754127.5N_AN_A127.8
6C2211620,22,8,96640.5N_AN_A40.2
7C4201517,18,2177139.5N_AN_A137.9
8C3221721,19,13,108873.2N_AN_A71.0
9C4191422,12,1199173.0N_AN_A175.3
10O131022,21010N_AN_AN_AN_A
11O12919,11111N_AN_AN_AN_A
12O118191211N_AN_AN_AN_A
13H8621N_AN_A2.845N_AN_AN_A
14H9621N_AN_A3.095N_AN_AN_A
15H10722N_AN_A4.48N_AN_AN_A
16H3314N_AN_A7.26N_AN_AN_A
17H4415N_AN_A7.24N_AN_AN_A
18H5416N_AN_A7.24N_AN_AN_A
19H6517N_AN_A7.12N_AN_AN_A
20H7518N_AN_A7.12N_AN_AN_A
21H2213N_AN_A4.14N_AN_AN_A
22H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00779||

C12N14 Mass data:166.062994187
C13N14 Mass data:175.093187728
C12N15 Mass data:166.062994187
C13N15 Mass data:175.093187728

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 C5
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:|cq_10690||cq_13660||cq_10775|
Comments: