Standard Compound Records

Database Entry: cq_10776

2D-Structure

3D-Structure

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Basic Information

Name:m-Hydroxymandelic acid
Synonyms:Mandelic acid, m-hydroxy- (6CI,7CI,8CI) ;(?-m-Hydroxymandelic acid;3-Hydroxymandelic acid;DL-3-Hydroxymandelic acid;m-Hydroxymandelic acid;(?)-m-Hydroxymandelic acid;Benzeneacetic acid, a,3-dihydroxy-;17119-15-2;Benzeneacetic acid, alpha,3-dihydroxy-;Hydroxy(3-hydroxyphenyl)acetic acid;2-hydroxy-2-(3-hydroxyphenyl)acetic acid;HMDB00750;
Molecular Weight:168.14672
Formula:C8H8O4
CAS:17119-15-2
Isomeric SMILES:C1=CC(=CC(=C1)O)C(C(=O)O)O
Canonical SMILES:C1=CC(=CC(=C1)O)C(C(=O)O)O
InChI:InChI=1/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
Experimental Water Solubility:31 mg/mL [HMP experimental]
Predicted Water Solubility:10.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.1 [Predicted by PubChem via XLOGP]; 0.89 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:298932
PubChem CID:86957
ChemIDplus:
CHEBI:
HMDB:|HMDB00750|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_hydroxymandelic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00596 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00750||

HMDB_EXPERIMENTAL_HSQC: HMDB00750||

HMDB_PREDICTED_HNMR: HMDB00750 ||

HMDB_PREDICTED_CNMR: HMDB00750 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O121220,31010N_AN_AN_AN_A
2O101017,11111N_AN_AN_AN_A
3O111118,299N_AN_AN_AN_A
4O99171211N_AN_AN_AN_A
5C3202012,17,19,87774.9N_AN_AN_A
6C4171710,9,2088178.5N_AN_AN_A
7C4181811,16,1466159.0N_AN_AN_A
8C4191920,16,1555137.0N_AN_AN_A
9C3161618,19,744115.5N_AN_AN_A
10C3141418,13,533114.5N_AN_AN_A
11C3151519,13,622122.5N_AN_AN_A
12C3131314,15,411130.5N_AN_AN_A
13H3312N_AN_A2.0N_AN_AN_A
14H1110N_AN_A12.35N_AN_AN_A
15H2211N_AN_A9.83N_AN_AN_A
16H8820N_AN_A5.38N_AN_AN_A
17H7716N_AN_A6.66N_AN_AN_A
18H5514N_AN_A6.66N_AN_AN_A
19H6615N_AN_A6.75N_AN_AN_A
20H4413N_AN_A7.02N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00750||

C12N14 Mass data:168.042258745
C13N14 Mass data:176.069097448
C12N15 Mass data:168.042258745
C13N15 Mass data:176.069097448

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A3
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: