Molecule

(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid

Chemical Information

10 Related Dataset(s) ⌄

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+Na]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+Na]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Ochratoxin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

Metadata Information

Field	Value
NFDI4Chem Molecule ID	nfdi4chem-mol33141
Source
Alternate Name	OCHRATOXIN A 303-47-9 Antibiotic 9663 CHEBI:7719 NCI-C56586 NSC 201422 (-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine Phenylalanine-ochratoxin A OCHRATOXIN A [MI] OCHRATOXIN A [HSDB] OCHRATOXIN A [IARC] Ochratoxin A-BSA conjugate from Aspergillus ochraceus N-(((3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine 1779SX6LUY L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)- DTXSID7021073 Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)- CCRIS 2382 NSC-201422 (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine HSDB 4305 EINECS 206-143-7 BRN 1301486 OCHRATOXIN A (IARC) UNII-1779SX6LUY (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl)-3-phenylalanine (-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl-3-phenylalanine Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)- (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)-carbonyl)-L-phenylalanine (R)-N-((5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1-OXO-1H-2-BENZOPYRAN-7-YL)CARBONYL)-L-PHENYLALANINE (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)- L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)- N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine, 9CI N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1 H-2-benzopyran-7-yl)carbonyl)phenylalanine 5-18-09-00056 (Beilstein Handbook Reference) NSC201422 NSC221991 (2S)-2-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)amino)-3-phenylpropanoic acid (2S)-2-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido)-3-phenylpropanoic acid (2S)-2-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino)-3-phenylpropanoic acid (R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo[c]pyran-7-yl)carbonyl)-3-phenylalanine (R)-N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-phenylalanine 2-(((5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene)amino)-3-phenylpropanoic acid 2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-phenylpropanoic acid N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)carbonyl)-L-phenylalanine N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl)-L-phenylalanine N-((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)-L-phenylalanine N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine, 9CI Phe-OTA Phenylalanine ochratoxin A DTXCID401073 PHENYL-, (-)- ()N((5Chloro8hydroxy3methyl1oxo7isochromanyl)carbonyl)3phenylalanine Alanine, N((5chloro8hydroxy3methyl1oxo7isochromanyl)carbonyl)3phenyl, () N(((3R)5Chloro8hydroxy3methyl1oxo7isochromanyl)carbonyl)3phenylLalanine (R)N((5Chloro3,4dihydro8hydroxy3methyl1oxo1 H2benzopyran7yl)carbonyl)phenylalanine ALANINE, N-((5-CHLORO-8-HYDROXY-3-METHYL-1-OXO-7-ISOCHROMANYL)CARBONYL)-3- LPhenylalanine, N((5chloro3,4dihydro8hydroxy3methyl1oxo1H2benzopyran7yl)carbonyl), (R) N-(((3R)-5-CHLORO-8-HYDROXY-3-METHYL-1-OXO-7-ISOCHROMANYL)CARBONYL)-3- 206-143-7 inchi=1/c20h18clno6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23h,7-8h2,1h3,(h,22,24)(h,25,26 Phenylalanine - ochratoxin A 3R14S-Ochratoxin A OTA MFCD00078079 N-[(3R)-(5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-L-phenylalanine Ochratoxin A(OTA) (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid Ochratoxin A (10?g/mL in Acetonitrile) Ochratoxin A 2 microg/mL in Acetonitrile Ochratoxin A 10 microg/mL in Acetonitrile Ochratoxin A from Aspergillus ochraceus 97U 03 - Mycotoxin CBiol_002012 SCHEMBL15105 CHEMBL589366 GTPL4672 MEGxm0_000357 ACon0_000200 ACon1_001268 MSK7211 Bio1_000298 Bio1_000787 Bio1_001276 GLXC-10695 MSK7211-10A BDBM50485598 MSK7211-100M AKOS024456512 Ochratoxin A 2 microg/mL in Methanol Ochratoxin A 10 microg/mL in Methanol SMP2_000132 NCGC00162403-01 NCGC00162403-02 NCGC00162403-03 NCGC00162403-04 NCGC00162403-05 Ochratoxin A 100 microg/mL in Methanol NS00003381 ST50826330 Ochratoxin A solution in Methanol, 100ug/mL C09955 G91050 Ochratoxin A solution in Acetonitrile, 10ug/mL Ochratoxin A 10 microg/mL in Acetonitrile:Methanol Q1885038 BRD-K39944607-001-01-4 Ochratoxin A, from Petromyces albertensis, >=98% (HPLC) Ochratoxin A, reference material, from Aspergillus ochraceus Ochratoxin A, purum, >=98.0% (TLC), from Aspergillus ochraceus 2-[((3R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-yl)carbonylamino](2S)-3 -phenylpropanoic acid

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
229736	Brenda
229737	Brenda
50485598	BindingDB
JAZDUJ	CCDC
DTXSID7021073	EPA CompTox Dashboard
4672	Guide to Pharmacology
J1.519I	Nikkaji
MCULE-3363875457	Mcule
CHEMBL589366	ChEMBL
7719	ChEBI
C09955	KEGG Ligand
442530	PubChem
PD019288	ProbesDrugs
16490396	PubChem: Thomson Pharma
LSM-5521	LINCS
303-47-9	ACToR
1779SX6LUY	FDA SRS
499362	eMolecules
26757802	eMolecules
97U	PDBe
ZINC000003861782	ZINC
HMDB0029399	Human Metabolome Database
MTBLC7719	Metabolights
SCHEMBL15105	SureChEMBL
10119420	NMRShiftDB
The data in this table is sourced from UniChem at EBI.