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Showing NP-Card for 4-Hydroxybenzaldehyde (NP0000963)

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Record Information
Version1.0
Created at2009-02-24 16:13:29 UTC
Updated at2024-04-19 09:51:52 UTC
NP-MRD IDNP0000963
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Hydroxybenzaldehyde
Description4-Hydroxybenzaldehyde, also known as 4-formylphenol or 4-hydroxybenzenecarbonal, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. 4-Hydroxybenzaldehyde exists in all living organisms, ranging from bacteria to humans. 4-Hydroxybenzaldehyde is a sweet, almond, and balsam tasting compound. 4-Hydroxybenzaldehyde is found, on average, in the highest concentration within vinegars and oats. 4-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cardoons, colorado pinyons, oyster mushrooms, common chokecherries, and potato. This could make 4-hydroxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0000963 (4-Hydroxybenzaldehyde)

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3D MOL for NP0000963 (4-Hydroxybenzaldehyde)

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3D SDF for NP0000963 (4-Hydroxybenzaldehyde)

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3D-SDF for NP0000963 (4-Hydroxybenzaldehyde)

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PDB for NP0000963 (4-Hydroxybenzaldehyde)

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3D PDB for NP0000963 (4-Hydroxybenzaldehyde)

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SMILES for NP0000963 (4-Hydroxybenzaldehyde)

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INCHI for NP0000963 (4-Hydroxybenzaldehyde)

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View in JSmol
Synonyms
ValueSource
4-FormylphenolChEBI
p-FormylphenolChEBI
p-HydroxybenzaldehydeChEBI
4-Hydroxy-benzaldehydeHMDB
4-HydroxybenzenecarbonalHMDB
p-Hydroxy-benzaldehydeHMDB
p-OxybenzaldehydeHMDB
ParahydroxybenzaldehydeHMDB
Usaf m-6HMDB
Para-hydroxybenzaldehydeHMDB
4-HydroxybenzaldehydePhytoBank
Chemical FormulaC7H6O2
Average Mass122.1213 Da
Monoisotopic Mass122.03678 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number123-08-0
SMILESNot Available
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChI KeyRGHHSNMVTDWUBI-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)wuhonghua2011@tjutcm.edu.cnTianjin University of Traditional Chinese MedicineHong-Hua Wu2023-09-08View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)wuhonghua2011@tjutcm.edu.cnTianjin University of Traditional Chinese MedicineHong-Hua Wu2023-09-08View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies nephrolepis
Abutilon indicumPlant
Aeginetia indica
Ailanthus altissima
Alpinia blepharocalyxPlant
Alpinia galangaPlant
Alpinia roxburghii
Anas platyrhynchos
Anastatica hierochuntica
Anatidae
Anigozanthos preissii
Annona cherimola
Anser anser
Arabidopsis thalianaPlant
Aralia bipinnata
Araucaria angustifolia
Arcangelisia flava
Aristolochia cucurbitifolia
Aristolochia elegans
Aristolochia kaempferi
Aristolochia zollingeriana
Arundina graminifolia
Aster indicus
Avena sativa
Avena sativa L.FooDB
Bambusa vulgaris
Begonia nantoensisPlant
Beilschmiedia tsangii
Beta vulgaris
Bison bison
Bistorta officinalis
Bletilla striata
Boltonia asteroides
Bos taurus
Bos taurus X Bison bison
Botryllus giganteumAnimalia
Broussonetia papyrifera
Brucea javanica
Bubalus bubalis
Canarium schweinfurthii
Capparis spinosa
Capra aegagrus hircus
Carya cathayensis
Cercospora beticola
Cervidae
Cervus canadensis
Cestrum parqui
Chaetanthera euphrasioides
Chamaecrista flexuosa
Chamaecyparis formosensisPlant
Chelonanthus albus
Chenopodium album
Cinnamomum kotoense
Cinnamomum reticulatum
Cinnamomum subaveniumPlant
Cinnamomum tenuifoliumPlant
Citrus aurantium
Columba
Columbidae
Croton draco Schltdl.& Cham.Plant
Croton hutchinsonianusPlant
Cryptomeria japonicaPlant
Cucubalus baccifer
Cucurbita pepo
Cullen corylifoliumPlant
Curculigo capitulataPlant
Curcuma comosaPlant
Cyathobasis fruticulosa
Daucus carota ssp. sativusFooDB
    • Adrian J. Parr, Annie Ng, and Keith W. Waldron Ester-Linked Phenolic Components of Carrot Cell Wa...
Dendrobium falconeri
Dianthus longicalyx
Dianthus superbus
Dianthus superbus var.longicalycinus (MAXIM.) WILLPlant
Diospyros maritima
Dorstenia prorepensPlant
Dorstenia zenkeri
Dracaena cambodiana
Dromaius novaehollandiae
Drymaria cordataPlant
Dumortiera hirsuta
Dytiscus marginalis
Eleusine coracana
Engelhardia roxburghianaPlant
Enhalus acoroidesPlant
Epichloe typhina
Equus caballus
Euodia fargesii
Eurycoma longifolia
Fibraurea tinctoria
Ficus erecta
Ficus nervosa
Ficus septica
Galeola faberi
Gallus gallus
Gastrodia elataPlant
Gonocaryum calleryanumPlant
Gossypium hirsutum
Goupia glabra
Grosmannia crassivaginata
Grosmannia huntii
Gymnadenia conopsea
Gymnadenia conopsea R.BR.Plant
Gynura japonica
Haplopteris anguste-elongata
Hibiscus cannabinus
Hornstedtia reticulata
Houttuynia cordata
Humulus lupulus
Hydrangea chinensisPlant
Hymedesmia paupertas
Isodictya erinaceaAnimalia
Lagopus muta
Leporidae
Lepus timidus
Ligularia przewalskii
Ligularia stenocephala
Ligularia stenocephala Matsum.et Koidz.Plant
Litsea hypophaea
Litsea szemaois
Lycopodium spp.Plant
Macrococculus pomiferusPlant
Magnolia officinalis
Manglietia crassipes
Marchantia polymorpha
Maytenus boaria
Medicosma fareana
Melanitta fusca
Meleagris gallopavo
Michelia alba
Michelia compressa
Microtropis fokienensisPlant
Molineria capitulata
Moringa oleifera
Murraya euchrestifolia
Murraya paniculata
Neurospora kobi
Nothapodytes nimmoniana
Numida meleagris
Odocoileus
Onobrychis meschetica
Orchis hatagirea
Origanum acutidensPlant
Origanum vulgarePlant
Oryctolagus
Ovis aries
Paeonia anomala
Palisada perforata
Papaver somniferumPlant
Peniophora polygonia
Petasites formosanus
Phasianidae
Phasianus colchicus
Phellinus igniariusFungi
Phellodendron amurensePlant
Phellodendron chinense
Phellodendron japonicum MAXIMPlant
Phoebe formosanaPlant
Phoenix dactyliferaFooDB
Phoma exigua
Phragmites australis
Phyllostachys edulisFooDB
Picea glauca
Pisonia aculeata
Plocama pendulaPlant
Populus alba
Populus ciliata
Populus deltoides
Populus euphratica
Posidonia oceanicaPlant
Pterocarpus marsupiumPlant
Pythium aphanidermatum
Rhinacanthus nasutusPlant
Rhizophora mucronata
Rohdea chinensisPlant
Rosa taiwanensis
Scrophularia ningpoensisPlant
Senna corymbosa
Solanum lycopersicum var. lycopersicumFooDB
Solanum tuberosum
Sonchus mauritanicus
Sorghum bicolorFooDB
Sorghum halepense
Sparganium eurycarpum
Spiraea formosanaPlant
Spiranthes vernalis
Struthio camelus
Sus scrofa
Sus scrofa domestica
Talipariti tiliaceum
Taraxacum formosanumPlant
Taraxacum mongolicum
Taxus mairei
Taxus media
Thalassia testudinumPlant
Tridax procumbens
Ulva lactuca-
VanillaFooDB
Vanilla planifolia Jacks.
Vanilla x tahitensis
Viburnum dilatatum
Viscum articulactumPlant
Viscum articulatum
Viscum coloratumPlant
Visnea mocanera
Vitis vinifera
Vitis vinifera L.FooDB
Vittaria anguste-elongataPlant
Wiesnerella denudata
Wikstroemia canescens
Xanthium strumarium
Zanthoxylum ailanthoidesPlant
Zanthoxylum nitidum
Zanthoxylum wutaiensePlant
Zea mays L.FooDB
Zingiber zerumbet
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point117 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8.45 mg/mL at 25 °CNot Available
LogP1.35Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted PropertiesNot Available
HMDB IDHMDB0011718
DrugBank IDDB03560
Phenol Explorer Compound ID725
FoodDB IDFDB010504
KNApSAcK IDC00002657
Chemspider ID123
KEGG Compound IDC00633
BioCyc ID4-HYDROXYBENZALDEHYDE
BiGG IDNot Available
Wikipedia Link4-Hydroxybenzaldehyde
METLIN IDNot Available
PubChem Compound126
PDB IDHBA
ChEBI ID17597
Good Scents IDNot Available
References
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]
  2. Hext PM, Rose FA: The Sulphation of p-hydroxyphenylpyruvic acid and related compounds by the rat liver cytosol. Biochem J. 1975 Aug;150(2):175-81. [PubMed:1180912 ]
  3. Wu MC, Peng CF, Chen IS, Tsai IL: Antitubercular chromones and flavonoids from Pisonia aculeata. J Nat Prod. 2011 May 27;74(5):976-82. doi: 10.1021/np1008575. Epub 2011 May 4. [PubMed:21542597 ]
  4. Sirimanne SR, Herman HH, May SW: Interaction of dopamine beta-mono-oxygenase with substituted imidazoles and pyrazoles. Catalysis and inhibition. Biochem J. 1987 Feb 15;242(1):227-33. doi: 10.1042/bj2420227. [PubMed:3593236 ]