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

NP0000076

96-48-0

Gamma-Butyrolactone

Coffea arabica
Coffea canephora
Mandragora autumnalis
Prunus avium

C₄H₆O₂

86.0892 Da
86.03678 Da

¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000077

98-79-3

Pyroglutamic acid

Animalia

C₅H₇NO₃

129.1140 Da
129.04259 Da

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

NP0000081

997-55-7

N-Acetyl-L-aspartic acid

Animalia

C₆H₉NO₅

175.1394 Da
175.04807 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)

NP0000084

94-62-2

Piperine

Piper acutisleginum
Piper betle
Piper chaba
Piper guineense Schum.et Thom.
Piper khasiana
Piper longum
Piper nigrum
Piper officinarum
Piper retrofractum Vahl.
Piper thomsoni
Piper trichostachyon
(show all show less)

C₁₇H₁₉NO₃

285.3377 Da
285.13649 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)

NP0000087

759-05-7

alpha-Ketoisovaleric acid

Arabidopsis thaliana
Capsicum annuum

C₅H₈O₃

116.1152 Da
116.04734 Da

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

NP0000088

314-50-1

Orotidine

Phaseolus vulgaris

C₁₀H₁₂N₂O₈

288.2109 Da
288.05937 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)
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)

NP0000090

64-85-7

Deoxycorticosterone

Animalia

C₂₁H₃₀O₃

330.4611 Da
330.21949 Da

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

NP0000091

61-19-8

Adenosine monophosphate

Camellia irrawadiensisia
Camellia kissi
Camellia ptilophylla
Camellia sinensis
Camellia taliensis
Camellia toliensis
Citrus maxima
Coffea arabica
Coffea canephora
Coffea dewevrei
Coffea eugeniodes
Coffea kianjavatensis
Coffea liberica
Coffea racemosa
Coffea salvatrix
Cola sp.
Ilex paraguariensis
Paullinia cupana
Theobroma cacao
Theobroma grandiflorum
(show all show less)

C₁₀H₁₄N₅O₇P

347.2212 Da
347.06308 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 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)

NP0000092

298-12-4

Glyoxylic acid

C₂H₂O₃

74.0355 Da
74.00039 Da

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

NP0000093

331-39-5

Caffeic acid

Animalia
Plantae

C₉H₈O₄

180.1574 Da
180.04226 Da

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

NP0000094

407-41-0

Phosphoserine

Arabidopsis thaliana

C₃H₈NO₆P

185.0725 Da
185.00892 Da

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

NP0000095

83-49-8

Hyodeoxycholic acid

Animalia

C₂₄H₄₀O₄

392.5720 Da
392.29266 Da

¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 25 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)
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)
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)
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, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)

NP0000098

54-16-0

5-Hydroxyindoleacetic acid

Animalia

C₁₀H₉NO₃

191.1834 Da
191.05824 Da

¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)

NP0000101

57-55-6

Propylene glycol

Animalia

C₃H₈O₂

76.0944 Da
76.05243 Da

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

NP0000103

328-50-7

Oxoglutaric acid

C₅H₆O₅

146.0981 Da
146.02152 Da

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

NP0000107

1199-18-4

6-Hydroxydopamine

Animalia

C₈H₁₁NO₃

169.1778 Da
169.07389 Da

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

NP0000110

90-50-6

3,4,5-Trimethoxycinnamic acid

Animalia
Plantae

C₁₂H₁₄O₅

238.2366 Da
238.08412 Da

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

NP0000111

38561-68-1

cis-4-Octenedioic acid

Animalia

C₈H₁₂O₄

172.1785 Da
172.07356 Da

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)
¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 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)
¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 151 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)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)

NP0000112

34612-38-9

Maltotetraose

Eubacteria

C₂₄H₄₂O₂₁

666.5777 Da
666.22186 Da

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

NP0000113

625-33-2

Methyl propenyl ketone

Animalia
Plantae

C₅H₈O

84.1164 Da
84.05751 Da

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

NP0000114

150-97-0

Mevalonic acid

Arabidopsis thaliana
Asparagus officinalis
Chamaemelum nobile
Clausena lansium
Gentiana straminea
Matricaria recutita
Momordica charantia
Panax ginseng
Polygonum minus
Rosmarinus officinalis
Salvia miltiorrhiza
Salvia splendens
Santalum album
Tripterygium wilfordii
(show all show less)

C₆H₁₂O₄

148.1571 Da
148.07356 Da

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

NP0000117

764-22-7

Sphinganine

Arabidopsis thaliana
Curcuma longa

C₁₈H₃₉NO₂

301.5078 Da
301.29808 Da

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)
¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 50 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)
¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)
¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)
¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)
[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)

NP0000119

3184-13-2

Ornithine

C₅H₁₂N₂O₂

132.1610 Da
132.08988 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)

NP0000120

52-90-4

L-Cysteine

C₃H₇NO₂S

121.1580 Da
121.01975 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)

NP0000121

131-99-7

Inosinic acid

C₁₀H₁₃N₄O₈P

348.2060 Da
348.04710 Da

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

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