Isopyoverdin (CHEBI:202947)

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CHEBI:202947 - Isopyoverdin

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ChEBI ID	CHEBI:202947
ChEBI Name	Isopyoverdin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C49H72N13O22
Net Charge	+1
Average Mass	1195.184
Monoisotopic Mass	1194.49094
SMILES	CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CC[n+]2c(c(NC(=O)CCC(N)C(=O)O)cc3cc(O)c(O)cc32)N1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCN(O)C1=O)C(C)O)C(C)O)C(O)C(=O)O
InChI	InChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1/t19?,20?,21?,23?,24?,25-,26?,28?,34?,35?,36?,37?,38?/m0/s1
InChIKey	PZQCHSXMTTXPQG-SKBYGJNKSA-O

Species of Metabolite	Component	Source	Comments
Pseudomonas putida (ncbitaxon:303)	-	DOI (10.1016/s0040-4020(00)01079-6)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Isopyoverdin (CHEBI:202947) is a oligopeptide (CHEBI:25676)

IUPAC Name
2-amino-5-[[(3S)-3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78443813	ChemSpider