Standard Compound Records

Database Entry: cq_03129

2D-Structure

3D-Structure

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Basic Information

Name:3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid
Synonyms:3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;C05584;2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid;2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid;HMDB00291;
Molecular Weight:198.1727
Formula:C9H10O5
CAS:
Isomeric SMILES:COC1=C(C=CC(=C1)C(C(=O)O)O)O
Canonical SMILES:COC1=C(C=CC(=C1)C(C(=O)O)O)O
InChI:InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:5.16 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0 [Predicted by PubChem via XLOGP]; 0.94 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05584
PubChem SID:7910
PubChem CID:1245
ChemIDplus:
CHEBI:
HMDB:|HMDB00291|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_hydroxy_3_methoxymandelic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00717 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00291||

HMDB_EXPERIMENTAL_HSQC: HMDB00291||

HMDB_PREDICTED_HNMR: HMDB00291 ||

HMDB_PREDICTED_CNMR: HMDB00291 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1232115,7,8,91156.1N_AN_AN_A
2C3171516,22,522123.5N_AN_AN_A
3C3161417,20,433117.5N_AN_AN_A
4C3181622,21,644115.0N_AN_AN_A
5C4222017,18,2455129.5N_AN_AN_A
6C4201816,21,1366144.5N_AN_AN_A
7C4211918,20,1577152.0N_AN_AN_A
8C3242222,19,14,108874.9N_AN_AN_A
9C4191724,12,1199178.5N_AN_AN_A
10O131120,21010N_AN_AN_AN_A
11O141224,31111N_AN_AN_AN_A
12O121019,11212N_AN_AN_AN_A
13O119191312N_AN_AN_AN_A
14O151323,211414N_AN_AN_AN_A
15H7723N_AN_A3.77N_AN_AN_A
16H8723N_AN_A3.77N_AN_AN_A
17H9723N_AN_A3.77N_AN_AN_A
18H10824N_AN_A5.38N_AN_AN_A
19H5517N_AN_A6.58N_AN_AN_A
20H4416N_AN_A6.55N_AN_AN_A
21H6618N_AN_A6.53N_AN_AN_A
22H2213N_AN_A9.83N_AN_AN_A
23H3314N_AN_A2.0N_AN_AN_A
24H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00291||

C12N14 Mass data:198.052823432
C13N14 Mass data:207.083016972
C12N15 Mass data:198.052823432
C13N15 Mass data:207.083016972

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 B2
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: