Standard Compound Records

Database Entry: cq_10690

2D-Structure

3D-Structure

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Basic Information

Name:D-Phenyllactic acid
Synonyms:Benzenepropanoic acid, a-hydroxy-, (R) -;Lactic acid, 3-phenyl-, (R)-;(+) -b-Phenyllactic acid;(+)-2-Hydroxy- 3-phenylpropionic acid;(+)-3-Phenyllactic acid;(2R)-2-Hydroxy-3-phenylpropanoic acid;(2R)-2-Hydroxy-3-phenylpropionic acid;(R)-a-Hydroxy-3-phenylpropionic acid;(R)-b-Phenyllactic acid;(R)-2- Hydroxy-3-phenylpropionic acid;(R)- 3-Phenyl-2-hydroxypropanoic acid;(R) -3-Phenyllactic acid;(R)-Phenyllactic acid;b-Phenyl-D-lactic acid;D-b-Phenyllactic acid;D-2-Hydroxy-3-phenylpropionic acid;D-3-Phenyllactic acid;D-Phenyllactic acid;Benzenepropanoic acid, a-hydroxy-, (aR) -;(R)-3-Phenyllactic acid;7326-19-4;EINECS 230-803-3;2-hydroxy-3-phenyl-propanoic acid;HMDB00563;
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:9.83 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.84 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:688225
PubChem CID:3848
ChemIDplus:007326194
CHEBI:
HMDB:|HMDB00563|
PDB Component ID:
MetaCyc ID:|CPD-7999|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00474 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00563||

HMDB_EXPERIMENTAL_HSQC: HMDB00563||

HMDB_PREDICTED_HNMR: HMDB00563 ||

HMDB_PREDICTED_CNMR: HMDB00563 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O131022,21010N_AN_AN_AN_A
2O12919,11111N_AN_AN_AN_A
3O118191211N_AN_AN_AN_A
4C3221713,21,19,108873.2N_AN_A71.0
5C2211622,20,8,96640.5N_AN_A40.2
6C4191412,11,2299173.0N_AN_A175.3
7C4201521,18,1777139.5N_AN_A137.9
8C3181320,16,744127.5N_AN_A127.8
9C3171320,15,654127.5N_AN_A127.8
10C3161218,14,522128.5N_AN_A129.3
11C3151217,14,432128.5N_AN_A129.3
12C3141116,15,311126.0N_AN_A126.0
13H2213N_AN_A4.14N_AN_AN_A
14H1112N_AN_A12.35N_AN_AN_A
15H10722N_AN_A4.48N_AN_AN_A
16H8621N_AN_A2.845N_AN_AN_A
17H9621N_AN_A3.095N_AN_AN_A
18H6517N_AN_A7.12N_AN_AN_A
19H7518N_AN_A7.12N_AN_AN_A
20H4415N_AN_A7.24N_AN_AN_A
21H5416N_AN_A7.24N_AN_AN_A
22H3314N_AN_A7.26N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00563||

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:hsa
Location:
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:|cq_03146||cq_13660||cq_10775|
Comments: