Theonegramide (CHEBI:219874)

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CHEBI:219874 - Theonegramide

ChEBI ID	CHEBI:219874
ChEBI Name	Theonegramide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C75H97BrN16O26
Net Charge	0
Average Mass	1718.591
Monoisotopic Mass	1716.59433
SMILES	CC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2C[n+]3cc(n([C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c3)C[C@H](NC(=O)CCC[C@@H](C(=O)[O-])NC(=O)[C@H](O)CNC(=O)[C@H]([C@@H](C)c3ccc(Br)cc3)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/C75H97BrN16O26/c1-35(17-18-38-11-6-4-7-12-38)23-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-19-21-41(76)22-20-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h4-9,11-14,17-23,29,34,36-37,43-53,57-62,74,93-98,102-104H,10,15-16,24-28,30-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,99,100,101,105,106,107,108,109,110,111,112,113,114,115,116,117)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/m0/s1
InChIKey	ZRVAQRPCEDHJGM-SXZJLOFRSA-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)
	Theonegramide (CHEBI:219874) is a peptide (CHEBI:16670)

IUPAC Name
(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),45-diene-7-carboxylate

IUPAC Name

(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),45-diene-7-carboxylate

Manual Xrefs	Databases
29216703	ChemSpider