Hofmannolin (CHEBI:206289)

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CHEBI:206289 - Hofmannolin

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ChEBI ID	CHEBI:206289
ChEBI Name	Hofmannolin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C54H71N7O15
Net Charge	0
Average Mass	1058.196
Monoisotopic Mass	1057.50081
SMILES	CCC(C)[C@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChI	InChI=1S/C54H71N7O15/c1-8-30(4)46(66)51(71)55-37(23-25-43(64)65)47(67)59-45-31(5)76-54(74)44(29(2)3)58-49(69)40(27-33-14-18-35(62)19-15-33)60(6)53(73)41(28-34-16-20-36(75-7)21-17-34)61-42(63)24-22-38(52(61)72)56-48(68)39(57-50(45)70)26-32-12-10-9-11-13-32/h9-21,29-31,37-42,44-46,62-63,66H,8,22-28H2,1-7H3,(H,55,71)(H,56,68)(H,57,70)(H,58,69)(H,59,67)(H,64,65)/t30?,31-,37+,38?,39+,40+,41+,42-,44+,45+,46+/m1/s1
InChIKey	TZSKHHZFSLGYTL-NMYIURRESA-N

Species of Metabolite	Component	Source	Comments
Scytonema hofmannii (ncbitaxon:34078)	-	PubMed (14568072)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Hofmannolin (CHEBI:206289) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,21R)-15-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2S)-2-hydroxy-3-methylpentanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78442613	ChemSpider