Pseudomycin-C' (CHEBI:198871)

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CHEBI:198871 - Pseudomycin-C'

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ChEBI ID	CHEBI:198871
ChEBI Name	Pseudomycin-C'
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C53H91ClN12O19
Net Charge	0
Average Mass	1235.829
Monoisotopic Mass	1234.62120
SMILES	C/C=C1/NC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCN)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCC)COC(=O)C(C(O)CCl)NC(=O)C(C(O)C(=O)O)NC1=O
InChI	InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+
InChIKey	KZSKIDBMTSZKLE-RHZRYSSHSA-N

Species of Metabolite	Component	Source	Comments
Pseudomonas syringae (ncbitaxon:317)	-	PubMed (7957970)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Pseudomycin-C' (CHEBI:198871) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxyhexadecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Manual Xrefs	Databases
78444478	ChemSpider