(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE (CHEBI:45591)

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CHEBI:45591 - (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE

Default Structure

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ChEBI ID	CHEBI:45591
ChEBI Name	(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE
Stars
Last Modified	16 May 2008
Downloads	Molfile

Formula	C39H56N4O10
Net Charge	0
Average Mass	740.895
Monoisotopic Mass	740.39964
SMILES	[H]Oc1c([H])c([H])c([H])c(C([H])([H])[C@@]2([H])C(=O)N3N([H])[C@]([H])(C(=O)O[C@]([H])(/C(=C(\[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])/C([H])=C([H])/C([H])=C(\[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N2[H])C([H])([H])C([H])([H])C3([H])[H])c1[H]
InChI	InChI=1S/C39H56N4O10/c1-23(2)34-37(50)40-31(22-27-11-9-12-28(46)21-27)38(51)43-19-10-13-30(42-43)39(52)53-33(24(3)18-20-44)15-8-6-7-14-32(47)26(5)35(48)29(36(49)41-34)17-16-25(4)45/h6-9,11-12,14,18,21,23,26,29-35,42,44,46-48H,10,13,15-17,19-20,22H2,1-5H3,(H,40,50)(H,41,49)/b8-6+,14-7+,24-18+/t26-,29+,30-,31-,32-,33-,34-,35+/m0/s1
InChIKey	WZVMDDRRINUPRQ-APBCKSDASA-N

ChEBI Ontology

Outgoing Relation(s)
	(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE (CHEBI:45591) is a unclassifieds (CHEBI:27189)

Synonyms	Source
(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE	PDBeChem
(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-3-(3-hydroxybenzyl)-18-[(1E)-3-hydroxy-1-methylprop-1-en-1-yl]-11-methyl-6-(1-methylethyl)-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone	PDBeChem

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