2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER (CHEBI:39963)

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CHEBI:39963 - 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER

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ChEBI ID	CHEBI:39963
ChEBI Name	2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
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Last Modified	17 October 2009
Downloads	Molfile

Formula	C34H35N3O12
Net Charge	0
Average Mass	677.663
Monoisotopic Mass	677.22207
SMILES	[H]OC(=O)C(=O)N(c1c([H])c([H])c(C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c([H])c(O[H])c2C(=O)OC([H])([H])[H])N([H])C(=O)OC([H])([H])C([H])=C([H])[H])c([H])c1[H])c1c([H])c([H])c([H])c([H])c1C(=O)O[H]
InChI	InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
InChIKey	JTJBRKLISQICDU-DEOSSOPVSA-N

ChEBI Ontology

Outgoing Relation(s)
	2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER (CHEBI:39963) is a unclassifieds (CHEBI:27189)

Synonyms	Source
2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER	PDBeChem
2-[(carboxycarbonyl){4-[(2S)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxo-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propyl]phenyl}amino]benzoic acid	PDBeChem

Manual Xrefs	Databases
418	PDBeChem