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CHEBI:198936 - Orfamide A

ChEBI IDCHEBI:198936
ChEBI NameOrfamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H114N10O17
Net Charge0
Average Mass1295.669
Monoisotopic Mass1294.83634
SMILESCCCCCCCCCCCC(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](C(C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40?,41-,42?,43-,44+,45+,46+,47+,48-,49-,52+,53-,54-/m1/s1
InChIKeyAFOLBAYDTRBYBA-MAUDZENVSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas protegens Pf-5 (ncbitaxon:220664) - PubMed (17254952)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Orfamide A (CHEBI:198936) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-butan-2-yl-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
78439590ChemSpider