Mulundocandin (CHEBI:222318)

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CHEBI:222318 - Mulundocandin

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ChEBI ID	CHEBI:222318
ChEBI Name	Mulundocandin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C48H77N7O16
Net Charge	0
Average Mass	1008.177
Monoisotopic Mass	1007.54268
SMILES	CC[C@H](C)CCCCCCCCCCC(=O)N[C@H]1C[C@H](O)[C@H](O)NC(=O)[C@H]2[C@H](O)[C@H](C)CN2C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H]([C@H](C)O)NC1=O
InChI	InChI=1S/C48H77N7O16/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(61)49-31-21-34(60)44(67)53-46(69)38-39(62)26(3)22-55(38)47(70)32(24-56)50-45(68)37(41(64)40(63)28-16-18-29(58)19-17-28)52-43(66)33-20-30(59)23-54(33)48(71)36(27(4)57)51-42(31)65/h16-19,25-27,30-34,36-41,44,56-60,62-64,67H,5-15,20-24H2,1-4H3,(H,49,61)(H,50,68)(H,51,65)(H,52,66)(H,53,69)/t25-,26+,27-,30-,31-,32+,33-,34-,36+,37-,38+,39+,40-,41+,44-/m0/s1
InChIKey	WUPSJTQKGFMDON-QCTZMLGRSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (3570979)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Mulundocandin (CHEBI:222318) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-12-methyltetradecanamide

Manual Xrefs	Databases
78442997	ChemSpider