Standard Compound Records

Database Entry: cq_03125

2D-Structure

3D-Structure

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Basic Information

Name:3,4-Dihydroxymandelate
Synonyms:3,4-Dihydroxymandelate;3,4-Dihydroxymandelic acid;775-01-9;EINECS 212-269-3;2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid;2-(3,4-dihydroxyphenyl)-2-hydroxy-ethanoic acid
Molecular Weight:184.14612
Formula:C8H8O5
CAS:775-01-9
Isomeric SMILES:C1=CC(=C(C=C1C(C(=O)O)O)O)O
Canonical SMILES:C1=CC(=C(C=C1C(C(=O)O)O)O)O
InChI:InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:10.60 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.72 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05580
PubChem SID:669763
PubChem CID:85782
ChemIDplus:000775019
CHEBI:
HMDB:|HMDB01866|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|DL_3_4_dihydroxymandelic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00698 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01866||

HMDB_EXPERIMENTAL_HSQC: HMDB01866||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151514,20,611123.5N_AN_AN_A
2C3141415,18,522117.5N_AN_AN_A
3C3161620,19,733116.5N_AN_AN_A
4C4202015,16,2144129.5N_AN_AN_A
5C4181814,19,1155146.0N_AN_AN_A
6C4191916,18,1266147.5N_AN_AN_A
7C3212120,17,13,87774.9N_AN_AN_A
8C4171721,10,988178.5N_AN_AN_A
9O111118,299N_AN_AN_AN_A
10O121219,31010N_AN_AN_AN_A
11O131321,41111N_AN_AN_AN_A
12O101017,11212N_AN_AN_AN_A
13O99171312N_AN_AN_AN_A
14H8821N_AN_A5.38N_AN_AN_A
15H6615N_AN_A6.58N_AN_AN_A
16H5514N_AN_A6.49N_AN_AN_A
17H7716N_AN_A6.49N_AN_AN_A
18H2211N_AN_A9.83N_AN_AN_A
19H3312N_AN_A9.83N_AN_AN_A
20H4413N_AN_A2.0N_AN_AN_A
21H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01866||

C12N14 Mass data:184.037173367
C13N14 Mass data:192.06401207
C12N15 Mass data:184.037173367
C13N15 Mass data:192.06401207

Miscellanea

Order_Status:DONE
Organism:ava; bcz; btk; cal; cel; dcgr; dcin; ddha; dfru; dkla; dkwa; dmgr; dncr; dtni; dyli; ecsi; egar; epta; esbi; esof; gox; hsa; map; mbo; mmu; mtu; rno; sce; spo; bta; cch; cpr; dsba; dsmi; dspd; emte; ko; mva; rha; xla; ade; afm; ani; aor; cfa; dame; dme; gga; mbb; mgi; pic
Location:Fridge C UW Box 4 B3
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_04443|
Comments: