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

NP0000040

693-72-1

Vaccenic acid

Mangifera indica

C₁₈H₃₄O₂

282.4680 Da
282.25588 Da

¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)
¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)
¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)

NP0000041

557-59-5

Tetracosanoic acid

Adenanthera pavonina
Alpinia oxyphylla
Angelica sinensis
Anisomeles indica
Arabidopsis thaliana
Bupleurum chinense
Calophyllum calaba
Calophyllum inophyllum
Clitoria ternata
Mangifera indica
Notopterygium incisum
Peucedanum govanianum var.bicolo
Pinus koraiensis
Pinus sibirica
Saposhnikovia divaricata
Strychnos nitida
Trichosanthes kirilowii
Triticum aestivum
(show all show less)

C₂₄H₄₈O₂

368.6367 Da
368.36543 Da

¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)

NP0000043

5122-36-1

FAPy-adenine

Animalia

C₅H₇N₅O

153.1420 Da
153.06506 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000045

110-17-8

Fumaric acid

Arabidopsis thaliana
Astragalus alopecurus
Cannabis sativa
Capsella bursa-pastoris
Carica papaya
Cicer arietinum
Cirsium wallichii
Corydalis yanhusuo
Curcuma domestica
Daphniphyllum calycinum
Euphorbia antiquorum
Ficus carica
Fumaria officinalis
Glaucium flavum
Helianthus annuus
Lithospermum arvense
Malus domestica
Pisum sativum
Plantago major
Punica granatum
Pyrrosia shearei
Rhodiola crenulata
Rhodiola rosea
Saccharum sinensis
Sarcandra glabra
Sebertia acuminata
Senecio nemorensis
Sophora alopecuroides
Torreya yunnanensis
Urtica dioica
Vicia faba
(show all show less)

C₄H₄O₄

116.0722 Da
116.01096 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 700 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 700 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000046

10139-18-1

Alpha-D-Glucose 1,6-bisphosphate

Cannabis sativa

C₆H₁₄O₁₂P₂

340.1157 Da
339.99605 Da

¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)

NP0000047

611-59-6

Paraxanthine

Camellia assamica
Camellia kissi
Camellia sinensis
Camellia taliensis
Camellia toliensis
Cannabis sativa
Citrus limon
Citrus maxima
Citrus paradisi
Coffea arabica
Coffea canephora
Coffea dewevrei
Coffea eugeniodes
Coffea kianjavatensis
Coffea liberica
Coffea racemosa
Coffea salvatrix
Cola sp.
Ilex paraguariensis
Paullinia cupana
Paullinia trifoliata
Theobroma cacao
Theobroma grandiflorum
(show all show less)

C₇H₈N₄O₂

180.1640 Da
180.06473 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000048

821-38-5

Tetradecanedioic acid

Annona squamosa
Triticum aestivum

C₁₄H₂₆O₄

258.3538 Da
258.18311 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 500 MHz, H₂O, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)

NP0000051

879-37-8

1H-Indole-3-acetamide

Citrus unshiu
Euphorbia escula
Phaseolus mungo
Pisum sativum

C₁₀H₁₀N₂O

174.1992 Da
174.07931 Da

¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)

NP0000052

600-15-7

2-Hydroxybutyric acid

Animalia

C₄H₈O₃

104.1045 Da
104.04734 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
¹H NMR Spectrum (1D, 700 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 700 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000053

6338-41-6

Sumiki's acid

Animalia
Eubacteria
Fungi

C₆H₆O₄

142.1094 Da
142.02661 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)

NP0000055

106-60-5

5-Aminolevulinic acid

Animalia
Eubacteria
Fungi

C₅H₉NO₃

131.1299 Da
131.05824 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000056

3040-38-8

L-Acetylcarnitine

Animalia

C₉H₁₇NO₄

203.2380 Da
203.11576 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000058

61-54-1

Tryptamine

Acacia baileyana
Acacia rigidula
Ailanthus altissima
Aloe vela
Andrographis paniculatus
Angelica sinensis
Arabidopsis thaliana
Arnebia euchroma
Beta vulgaris
Cannabis sativa
Carica papaya
Catharanthus roseus
Chenopodium rubrum
Cistanche deserticola
Citrus reticulata
Coptis chinensis
Cucumis sativus
Curcuma aeruginosa
Dendranthema morifolium
Desmodium elegans
Desmodium styracifolium
Dicorynia guianensis
Epimedium brevicornum
Eucommia ulmoides
Forsythia suspensa
Gentiana macrophylla
Gentiana scabra
Glycyrrhiza uralensis
Hordeum vulgare
Hypericum perforatum
Isatis indigotica
Lens culinaris
Lens esculenta
Leonurus japonicus
Lobelia chinensis
Lonicera japonica
Lupinus albus
Lycium barbarum
Mahonia bealei
Mimosa scabrella
Mimosa somnians
Morus alba
Mucuna pruriens
Musa spp.
Nicotiana tabacum
Nicotiana tobacum
Ophiopogon japonicus
Ophiorrhiza pumila
Panax notoginsneg
Patrinia scabiosifolia
Pentaceras australis
Petalostylis labicheoides
Pharbitis nil
Phellodendron amurense
Piptadenia peregrina
Polygala tenuifolia
Polygonatum sibiricum
Polygonum multiflorum
Prosopis alba
Prosopis nigra
Prunella vulgaris
Prunus cerasus
Pueraria lobata
Punica granatum
Raphanus sativus
Rehmannia glutinosa
Rheum palmatum
Rubus chingii
Salvia miltiorrhiza
Scrophularia ningpoensis
Scutellaria amoena
Scutellaria baicalensis
Solanum lycopersicum
Solanum tuberosum
Sophora flavescens
Syzygium aromaticum
Tachigali paniculata
Tanacetum parthenium
Taxillus chinensis
Uncaria rhynchophylla
Viola philipica
Zea mays
Ziziphus jujuba
(show all show less)

C₁₀H₁₂N₂

160.2157 Da
160.10005 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000060

2490-97-3

N-Acetylglutamine

Animalia

C₇H₁₂N₂O₄

188.1812 Da
188.07971 Da

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

NP0000061

501-81-5

3-Pyridylacetic acid

Animalia

C₇H₇NO₂

137.1360 Da
137.04768 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000063

60317-54-6

Suberylglycine

Animalia

C₁₀H₁₇NO₅

231.2457 Da
231.11067 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000064

700-06-1

Indole-3-carbinol

Brassica sp.
Raphanus sativus

C₉H₉NO

147.1739 Da
147.06841 Da

¹H NMR Spectrum (1D, 600 MHz, Methanol, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)

NP0000067

2612-02-4

5-Methoxysalicylic acid

Primula veris

C₈H₈O₄

168.1467 Da
168.04226 Da

¹H NMR Spectrum (1D, 500 MHz, 5%_DMSO, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000068

58-64-0

Adenosine diphosphate

Cannabis sativa

C₁₀H₁₅N₅O₁₀P₂

427.2011 Da
427.02941 Da

¹H NMR Spectrum (1D, 600 MHz, DMSO, simulated)
¹H NMR Spectrum (1D, 600 MHz, DMSO, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)

NP0000069

498-21-5

Methylsuccinic acid

Animalia

C₅H₈O₄

132.1146 Da
132.04226 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000070

541-47-9

Senecioic acid

Peucedanum japonicum

C₅H₈O₂

100.1158 Da
100.05243 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000072

50-99-7

D-Glucose

Cannabis sativa

C₆H₁₂O₆

180.1559 Da
180.06339 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000073

503-74-2

Isovaleric acid

Achillea millefolium
Arctium lappa
Carthamus tinctorius
Centaurea orientalis
Coffea arabica
Elsholtzia ciliata
Euonymus japonicus
Humulus lupulus
Lithospermum erythrorhizon
Litsea cubeba
Morus alba
Nardostachys chinensis
Nicotiana tabacum
Saxifraga stolonifera Meerb.
Solanum lycopersicum
Valeriana officinalis
Valeriana spp.
(show all show less)

C₅H₁₀O₂

102.1317 Da
102.06808 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)
¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000074

3058-01-3

3-Methyladipic acid

Animalia

C₇H₁₂O₄

160.1678 Da
160.07356 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000075

488-81-3

Ribitol

Adonis vernalis
Anthriscus sylvestris
Brassica oleracea L. ssp. Botrytis
Bupleurum falcatum
Curcuma domestica
Eugenia lehmannii
Solanum tuberosum
(show all show less)

C₅H₁₂O₅

152.1458 Da
152.06847 Da

¹H NMR Spectrum (1D, 500 MHz, H₂O, simulated)
¹H NMR Spectrum (1D, 500 MHz, H₂O, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

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