Jagaricin (CHEBI:221911)

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CHEBI:221911 - Jagaricin

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ChEBI ID	CHEBI:221911
ChEBI Name	Jagaricin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C56H84N12O16
Net Charge	0
Average Mass	1181.356
Monoisotopic Mass	1180.61282
SMILES	C/C=C(\NC(=O)C[C@@H](O)CCCCCCCCCCC)C(=O)N[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N/C(=C/C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](Cc2cncn2)C(=O)O[C@@H]1C
InChI	InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78)/b38-8-,39-9+/t31-,32-,33+,37-,40+,41+,42+,46-,47+,48-/m0/s1
InChIKey	GXSYDPCLPOIUNM-SDNZGRCJSA-N

Species of Metabolite	Component	Source	Comments
Janthinobacterium agaricidamnosum (ncbitaxon:55508)	-	PubMed (23161559)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Jagaricin (CHEBI:221911) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(3S)-N-[(Z)-1-[[(3R,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide