NP-MRD: Browsing natural products

NP-MRD ID
CAS Number Compound Name Species of Origin Chemical Structure Chemical Formula
Average Mass
Monoisotopic Mass NMR Spectra

NP0002713

Arbutin

Adenosma caeruleum
Aesculus californica
Angelica furcijuga KITAGAWA
Antennaria microphylla
Arbutus andrachne L.
Arbutus unedo
Arctostaphylos canescens
Arctostaphylos patula
Arctostaphylos uva-ursi
Bergenia crassifolia
Betula pendula
Betula platyphylla
Breynia fruticosa
Breynia officinalis
Breynia vitis-idaea
Broussonetia papyrifera
Calluna vulgaris
Camellia sinensis
Cephalanthus occidentalis
Cotoneaster simonsii
Cotoneaster symondsii
Cuscuta chinensis
Cydonia oblonga
Galium mollugo
Gerbera piloselloides
Grevillea robusta
Halocarpus biformis
Huperzia serrata
Hylotelephium ewersii
Juniperus communis
Klasea radiata
Malus pumila
Mutisia acerosa
Mutisia acuminata
Mutisia oligodon
Mutisia orbignyana
Myrothamnus flabellifolia
Myrsine seguinii
Nelumbo nucifera
Onobrychis arenaria
Onobrychis bobrovi
Onobrychis bobrovii
Onobrychis meschetica
Onobrychis radiata
Onobrychis viciifolia
Origanum majorana
Paederia foetida
Phedimus kamtschaticus
Picrasma quassioides
Pyrus bourgaeana
Pyrus communis
Pyrus kawakamii
Pyrus pyrifolia
Rauvolfia serpentina
Rhodiola coccinea
Rhodiola kirilowii
Rhodiola sacra
Rhododendron ferrugineum
Rhododendron luteum
Rhododendron ponticum
Salix acmophylla
Salvia rhyacophila
Sedum takesimense Nakai
Sedum telephium
Semiarundinaria fastuosa
Senecio mairetianus
Solanum tuberosum
Sorbaria sorbifolia
Stratiotes aloides
Thymus vulgaris
Triticum
Turnera diffusa
Turnera subulata
Vaccinium arctostaphylos
Vaccinium dunalianum
Vaccinium erythrocarpum
Vaccinium myrtillus
Vaccinium pallidum
Vaccinium vitis-idaea
Veronica turrilliana
Viburnum dilatatum
Viburnum phlebotrichum
Viburnum rhytidophyllum
Viburnum wrightii
Viola arvensis
Zanthoxylum bungeanum
Zanthoxylum piperitum
(show all show less)

C₁₂H₁₆O₇

272.2512 Da
272.08960 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)
¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)
[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)
[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)
[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)

NP0002714

Chloroacetic Acid

Not Available

C₂H₃ClO₂

94.4970 Da
93.98216 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002715

cis-3-chloroacrylic acid

Not Available

C₃H₃ClO₂

106.5080 Da
105.98216 Da

¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 400 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)

NP0002717

N-Carbamyl-L-glutamic acid

Not Available

C₆H₁₀N₂O₅

190.1540 Da
190.05897 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002718

L-Cysteic acid

Anas platyrhynchos
Anatidae
Anser anser
Apis cerana
Bison bison
Bos taurus X Bison bison
Bos taurus
Bubalus bubalis
Capra aegagrus hircus
Cervidae
Cervus canadensis
Claviceps purpurea
Columba
Columbidae
Dromaius novaehollandiae
Equus caballus
Gallus gallus
Lagopus muta
Leporidae
Lepus timidus
Melanitta fusca
Meleagris gallopavo
Numida meleagris
Odocoileus
Oryctolagus
Ovis aries
Phasianidae
Phasianus colchicus
Pseudotsuga menziesii
Puccinia graminis
Struthio camelus
Sus scrofa
Sus scrofa domestica
(show all show less)

C₃H₇NO₅S

169.1560 Da
169.00449 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002719

(R)-(-)-Pantolactone

Not Available

C₆H₁₀O₃

130.1418 Da
130.06299 Da

¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)

NP0002722

4-Chlorophenylacetate

Apis cerana

C₈H₇ClO₂

170.5930 Da
170.01346 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002723

alpha-((Methylamino)methyl)benzyl alcohol

Not Available

C₉H₁₃NO

151.2090 Da
151.09971 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002724

DL-Methionine sulfoxide

Not Available

C₅H₁₁NO₃S

165.2110 Da
165.04596 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002725

Ethanesulfonic acid

Not Available

C₂H₅O₃S

109.1200 Da
108.99649 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002726

DL-alpha,epsilon-Diaminopimelic acid

Not Available

C₇H₁₄N₂O₄

190.1971 Da
190.09536 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002727

Ala-Ala

Arabidopsis thaliana
Escherichia coli
Paraburkholderia phymatum

C₆H₁₂N₂O₃

160.1711 Da
160.08479 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002729

Tropic acid

Datura stamonium
Erythroxylum australe
Mandragora autumnalis

C₉H₁₀O₃

166.1760 Da
166.06299 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002730

p-Toluic acid

Aloe africana
Artemisia afra
Homo sapiens
Solanum tuberosum

C₈H₈O₂

136.1479 Da
136.05243 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002731

Acetylenedicarboxylic acid

Not Available

C₄H₂O₄

114.0560 Da
113.99531 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002732

4-Chlorocatechol

Not Available

C₆H₅ClO₂

144.5560 Da
143.99781 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002733

5-Methylcytosine

Anas platyrhynchos
Anatidae
Anser anser
Bison bison
Bos taurus X Bison bison
Bos taurus
Bubalus bubalis
Capra aegagrus hircus
Cervidae
Cervus canadensis
Columba
Columbidae
Dromaius novaehollandiae
Equus caballus
Gallus gallus
Lagopus muta
Leporidae
Lepus timidus
Luffa acutangula
Melanitta fusca
Meleagris gallopavo
Numida meleagris
Odocoileus
Oryctolagus
Ovis aries
Phasianidae
Phasianus colchicus
Struthio camelus
Sus scrofa
Sus scrofa domestica
(show all show less)

C₅H₇N₃O

125.1286 Da
125.05891 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)
¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)

NP0002734

4-Hydroxy-3-methoxycinnamaldehyde

Not Available

C₁₀H₁₀O₃

178.1846 Da
178.06299 Da

¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)
¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)
¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)
¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)

NP0002736

R-(-)-Citramalic acid

Arabidopsis thaliana
Hylocereus undatus
Lotus corniculatus
Lotus uliginosus

C₅H₈O₅

148.1140 Da
148.03717 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002738

DL-Homocysteine

Not Available

C₄H₉NO₂S

135.1800 Da
135.03540 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002739

Cyclohexanol

Abelmoschus esculentus
Gossypium hirsutum
Monodora myristica
Ocimum basilicum
Solanum lycopersicum var. lycopersicum

C₆H₁₂O

100.1589 Da
100.08882 Da

¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)

NP0002740

4-Chlorobenzoic acid

Not Available

C₇H₅ClO₂

156.5660 Da
155.99781 Da

¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002741

D-Glucosaminic acid

Medicago sativa
Triticum aestivum

C₆H₁₃NO₆

195.1705 Da
195.07429 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002742

4-Hydroxyphenylacetonitrile

Angelica furcijuga KITAGAWA
Brassica alba
Brassica hirta
Chlamydomonas reinhardtii
Drypetes gossweileri
Moringa oleifera
Sinapis alba
Sorghum bicolor
(show all show less)

C₈H₇NO

133.1473 Da
133.05276 Da

¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

NP0002743

D-Panthenol

Not Available

C₉H₁₉NO₄

205.2515 Da
205.13141 Da

¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹H NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)
¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)

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