Theonellamide C (CHEBI:222901)

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CHEBI:222901 - Theonellamide C

ChEBI ID	CHEBI:222901
ChEBI Name	Theonellamide C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C69H87BrN16O22
Net Charge	0
Average Mass	1572.449
Monoisotopic Mass	1570.53642
SMILES	CC(/C=C/c1ccc(Br)cc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2Cn3cnc(c3)C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)O)NC(=O)CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChI	InChI=1S/C69H87BrN16O22/c1-34(13-14-36-15-17-39(70)18-16-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)23-38-11-7-4-8-12-38)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(22-37-9-5-3-6-10-37)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,56-,57-,58+/m0/s1
InChIKey	XWWMKHNRJFSZAC-NOSUCVEKSA-N

Species of Metabolite	Component	Source	Comments
Candidatus Entotheonella (ncbitaxon:93171)	-	PubMed (29439203)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Theonellamide C (CHEBI:222901) is a peptide (CHEBI:16670)

IUPAC Name
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14,33-dibenzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylic acid

IUPAC Name

(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14,33-dibenzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylic acid

Manual Xrefs	Databases
10306975	ChemSpider