Standard Compound Records

Database Entry: cq_02178

2D-Structure

3D-Structure

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Basic Information

Name:3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate
Synonyms:3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(p-hydroxyphenyl)propionic acid;3-(4-Hydroxyphenyl)lactic acid;306-23-0;4-Hydroxyphenyllactic acid;Benzenepropanoic acid, alpha,4-dihydroxy- (9CI);Benzenepropanoic acid, alpha,4-dihyroxy- (9CI);HPLA;LACTIC ACID, p-HYDROXYPHENYL-;Lactic acid, (p-hydroxyphenyl)-;Lactic acid, 3-(p-hydroxyphenyl)-;NSC 111175;alpha,4-Dihydroxybenzenepropanoic acid;beta-(4-Hydroxyphenyl)lactic acid;beta-(p-Hydroxyphenyl)lactic acid;p-Hydroxyphenyl lactic acid;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Molecular Weight:182.1733
Formula:C9H10O4
CAS:306-23-0
Isomeric SMILES:C1=CC(=CC=C1CC(C(=O)O)O)O
Canonical SMILES:C1=CC(=CC=C1CC(C(=O)O)O)O
InChI:InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
Experimental Water Solubility:12.9 mg/mL at 16 oC [BEILSTEIN]
Predicted Water Solubility:4.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.87 [Predicted by ALOGPS]; 0.4 [Predicted by PubChem via XLOGP]; 1.13 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03672
PubChem SID:152585
PubChem CID:9378
ChemIDplus:000306230
CHEBI:17385
HMDB:|HMDB03758||HMDB00755|
PDB Component ID:
MetaCyc ID:|3-4-HYDROXYPHENYLLACTATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00440 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00755||

HMDB_EXPERIMENTAL_HSQC: HMDB00755||

HMDB_PREDICTED_HNMR: HMDB00755 ||

HMDB_PREDICTED_CNMR: HMDB00755 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171315,21,611129.0N_AN_AN_A
2C3181316,21,721129.0N_AN_AN_A
3C3151217,20,433116.0N_AN_AN_A
4C3161218,20,543116.0N_AN_AN_A
5C2221721,23,8,95540.5N_AN_AN_A
6C4211617,18,2266132.0N_AN_AN_A
7C4201515,16,1377155.5N_AN_AN_A
8C3231822,19,14,108873.2N_AN_AN_A
9C4191423,12,1199173.0N_AN_AN_A
10O131020,21010N_AN_AN_AN_A
11O141123,31111N_AN_AN_AN_A
12O12919,11212N_AN_AN_AN_A
13O118191312N_AN_AN_AN_A
14H8622N_AN_A2.845N_AN_AN_A
15H9622N_AN_A3.095N_AN_AN_A
16H10723N_AN_A4.48N_AN_AN_A
17H6517N_AN_A6.95N_AN_AN_A
18H7518N_AN_A6.95N_AN_AN_A
19H4415N_AN_A6.68N_AN_AN_A
20H5416N_AN_A6.68N_AN_AN_A
21H2213N_AN_A9.83N_AN_AN_A
22H3314N_AN_A4.14N_AN_AN_A
23H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00755||

C12N14 Mass data:182.057908809
C13N14 Mass data:191.08810235
C12N15 Mass data:182.057908809
C13N15 Mass data:191.08810235

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 3 I5
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:|cq_02328||cq_18416|
Comments: