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

NP0002612

3,4-Dehydro-d/L-proline

Santalum album

C₅H₇NO₂

113.1160 Da
113.04768 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)

NP0002613

alpha-D-Glucose-1-phosphate

Arabidopsis thaliana

C₆H₁₃O₉P

260.1358 Da
260.02972 Da

¹H NMR Spectrum (1D, D₂O, experimental)
¹³C NMR Spectrum (1D, D₂O, experimental)
¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 252 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)
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)
¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)
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)
¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 300 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)
¹H NMR Spectrum (1D, 600.133705802 MHz, D₂O, simulated)
¹³C NMR Spectrum (1D, 201.216488466 MHz, D₂O, simulated)
[¹H, ¹H] 2D NMR Spectrum (experimental)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0002616

muco-Inositol

Arabidopsis thaliana
Cephalotaxus fortunei
Taxus baccata

C₆H₁₂O₆

180.1560 Da
180.06339 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)

NP0002618

Oxalate

Acacia concinna
Actinidia arguta
Albizia julibrissin
Alocasia odora
Aloe vera
Amaranthus tricolor
Ammodendron bifolium
Arabidopsis thaliana
Artemisia scoparia
Beta vulgaris
Bulgaria inquinans
Cacalia hastata
Cannabis sativa
Capparis aegyptia
Capparis deserti
Capparis leucophylla
Capsicum annuum
Chlamydomonas reinhardtii
Cicer arietinum
Colocasia esculenta
Colocasia escultenta
Crataegus pinnatifida
Curcuma domestica
Curcuma longa
Echinopsis chamaecereus
Ephedra equisetina
Glehnia littoralis
Herniaria hirsuta
Hippophae rhamnoides
Imperata cylindrica
Lotus corniculatus
Lupinus albus
Lupinus luteus
Mangifera indica
Morus nigra
Opuntia microdasys
Oxalis spp.
Oxalis tuberosa Molina
Paraburkholderia phymatum
Paris fargesii
Parthenium hysterophorus
Penicillium oxalicum
Phaseolus vulgaris
Phoenix dactylifera
Phyllostachys edulis
Plinia cauliflora
Populus lasiocarpa
Populus tremula
Portulaca oleracea
Prunus salicina
Punica granatum
Rheum rhaponticum
Rhodiola rosea
Rosa spinosissima
Salmonella enterica
Sambucus nigra
Sclerotinia trifoliorum
Solanum tuberosum
Sophora alopecuroides
Spinacia oleracea
Stemona tuberosa
Stromatinia cepivora
Telekia speciosa
Terminalia chebula
Thymus transcaucasicus
Triticum aestivum
Ulmus campestris
Urtica dioica
Vaccinium macrocarpon
Viburnum opulus
Vicia faba
Xanthosoma sagittifolium
(show all show less)

C₂H₂O₄

90.0349 Da
89.99531 Da

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

NP0002619

Scyllo-Inositol

Arabidopsis thaliana
Citrus sinensis
Cornus florida
Daphnia pulex
Helinus integrifolius
Litoria verreauxii
Marsdenia tomentosa
Medicago sativa
Murraya paniculata
Pycnandra acuminata
Rhynchosia beddomei
(show all show less)

C₆H₁₂O₆

180.1559 Da
180.06339 Da

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

NP0002621

Isonicotinic acid

Aloe africana
Arabidopsis thaliana
Chlamydomonas reinhardtii
Kandelia candel

C₆H₅NO₂

123.1094 Da
123.03203 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)
¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0002622

Ethacrynic acid

Not Available

C₁₃H₁₂Cl₂O₄

303.1380 Da
302.01126 Da

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

NP0002623

Cyanuric acid

Acokanthera oblongifolia

C₃H₃N₃O₃

129.0742 Da
129.01744 Da

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

NP0002625

D-Glucuronate

Annona squamosa
Gaultheria miqueliana

C₆H₁₀O₇

194.1394 Da
194.04265 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)
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)

NP0002626

D-Galactono-1,4-lactone

Talaromyces flavus

C₆H₁₀O₆

178.1400 Da
178.04774 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)

NP0002627

(+-)-Acetylcarnitine

Not Available

C₉H₁₇NO₄

203.2380 Da
203.11576 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)

NP0002628

5-Acetylamido-2-chloroaniline

Not Available

C₈H₉ClN₂O

184.6200 Da
184.04034 Da

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

NP0002630

N-(2-Acetamido)iminodiacetic acid

Not Available

C₆H₁₀N₂O₅

190.1540 Da
190.05897 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)

NP0002631

4-Aminoantipyrine

Not Available

C₁₁H₁₃N₃O

203.2450 Da
203.10586 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)

NP0002633

L-Methionine methylsulfonium iodide

Not Available

C₆H₁₄INO₂S

291.1500 Da
290.97899 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)

NP0002634

4-(2-Aminoethyl)morpholine

Not Available

C₆H₁₄N₂O

130.1882 Da
130.11061 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)

NP0002635

Trimethyl phosphonoacetate

Not Available

C₅H₁₁O₅P

182.1120 Da
182.03441 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)

NP0002636

N-Acetyl-D-glucosamine 1-phosphate

Escherichia coli K1

C₈H₁₆NO₉P

301.1877 Da
301.05627 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)

NP0002637

D-Xylonate

Bergera koenegii
Carica papaya L.
Citrus X sinensis (L.) Osbeck (pro. sp.)
Murraya paniculata

C₅H₁₀O₆

166.1293 Da
166.04774 Da

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

NP0002638

L-Tartaric acid

Cacalia hastata
Laetiporus sulphureus
Plantago major
Scutellaria baicalensis

C₄H₆O₆

150.0868 Da
150.01644 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)

NP0002641

(1-Amino-1-phenylmethyl)phosphonic acid

Not Available

C₇H₁₀NO₃P

187.1350 Da
187.03983 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)

NP0002642

5-(Acetylamino)-2-nitrobenzoic acid

Not Available

C₉H₈N₂O₅

224.1720 Da
224.04332 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)

NP0002643

2-Amino-5-ethyl-1,3,4-thiadiazole

Not Available

C₄H₇N₃S

129.1800 Da
129.03607 Da

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

NP0002644

alpha-Naphthoic acid

Not Available

C₁₁H₈O₂

172.1800 Da
172.05243 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)

NP0002645

L-Ascorbate

Arabidopsis thaliana
Carica papaya L.
Citrus spp.
Colocasia escultenta
Daucus carota
Glycine max
Hippophae rhamnoides
Mangifera indica
Medicago sativa
Peperomia sui
Rubus idaeus
Zingiber officinale
(show all show less)

C₆H₈O₆

176.1241 Da
176.03209 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)

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