5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID (CHEBI:45982)

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CHEBI:45982 - 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID

Default Structure

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ChEBI ID	CHEBI:45982
ChEBI Name	5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID
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Last Modified	16 May 2008
Downloads	Molfile

Formula	C31H47N3O9
Net Charge	0
Average Mass	605.729
Monoisotopic Mass	605.33123
SMILES	[H]OC(=O)c1c([H])c(C([H])([H])[C@]([H])(N([H])[C@@]([H])(O[H])[C@@]([H])(N([H])[C@@]([H])(O[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@@]([H])(O[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c([H])c1OC([H])([H])C(=O)O[H]
InChI	InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
InChIKey	WVFJFYADATXBBE-JIFQQKSFSA-N

ChEBI Ontology

Outgoing Relation(s)
	5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID (CHEBI:45982) is a unclassifieds (CHEBI:27189)

Synonyms	Source
5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID	PDBeChem
5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid	PDBeChem

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