[ADMAdda5,Mser7]MC-LR (CHEBI:214236)

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CHEBI:214236 - [ADMAdda5,Mser7]MC-LR

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ChEBI ID	CHEBI:214236
ChEBI Name	[ADMAdda5,Mser7]MC-LR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C50H76N10O14
Net Charge	0
Average Mass	1041.214
Monoisotopic Mass	1040.55425
SMILES	CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChI	InChI=1S/C50H76N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)56-35(16-13-21-53-50(51)52)45(67)55-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)57-36(48(70)71)19-20-40(63)60(9)38(25-61)47(69)54-31(7)44(66)58-37/h10-12,14-15,17-18,23,26,28-31,34-39,41,61H,13,16,19-22,24-25H2,1-9H3,(H,54,69)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b18-17+,27-23+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,39-,41+/m0/s1
InChIKey	FGMNKDLRQCTWIB-BYOYILFWSA-N

Species of Metabolite	Component	Source	Comments
Nostocspecies 152 (ncbitaxon:213632)	-	DOI (10.1021/tx00028a003)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	[ADMAdda5,Mser7]MC-LR (CHEBI:214236) is a peptide (CHEBI:16670)

IUPAC Name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Manual Xrefs	Databases
4952767	ChemSpider