Lyngbyastatin 3 (CHEBI:207792)

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CHEBI:207792 - Lyngbyastatin 3

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ChEBI ID	CHEBI:207792
ChEBI Name	Lyngbyastatin 3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C52H84N8O12
Net Charge	0
Average Mass	1013.288
Monoisotopic Mass	1012.62087
SMILES	CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C
InChI	InChI=1S/C52H84N8O12/c1-18-20-37-32(8)50(69)72-43(31(7)19-2)48(67)54-27-40(61)58(14)38(25-29(3)4)46(65)53-28-41(62)60(16)42(30(5)6)49(68)59(15)39(26-35-21-23-36(71-17)24-22-35)47(66)55-33(9)44(63)52(11,12)51(70)57(13)34(10)45(64)56-37/h21-24,29-34,37-39,42-43H,18-20,25-28H2,1-17H3,(H,53,65)(H,54,67)(H,55,66)(H,56,64)/t31-,32-,33?,34-,37+,38-,39-,42-,43-/m0/s1
InChIKey	BNVLXJXRCARHAN-KJYYPGTOSA-N

Species of Metabolite	Component	Source	Comments
Lyngbya majuscula (ncbitaxon:158786)	-	PubMed (14575437)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Lyngbyastatin 3 (CHEBI:207792) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

Manual Xrefs	Databases
26398060	ChemSpider