Pneumocandin A3 (CHEBI:202967)

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CHEBI:202967 - Pneumocandin A3

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ChEBI ID	CHEBI:202967
ChEBI Name	Pneumocandin A3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C51H82N8O14
Net Charge	0
Average Mass	1031.259
Monoisotopic Mass	1030.59505
SMILES	CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1CC[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChI	InChI=1S/C51H82N8O14/c1-6-28(2)23-29(3)13-11-9-7-8-10-12-14-40(65)53-35-21-22-41(66)55-49(71)44-45(67)30(4)26-59(44)51(73)43(38(63)25-39(52)64)57-47(69)36(20-17-32-15-18-33(61)19-16-32)54-48(70)37-24-34(62)27-58(37)50(72)42(31(5)60)56-46(35)68/h15-16,18-19,28-31,34-38,41-45,60-63,66-67H,6-14,17,20-27H2,1-5H3,(H2,52,64)(H,53,65)(H,54,70)(H,55,71)(H,56,68)(H,57,69)/t28-,29+,30-,31+,34+,35+,36-,37-,38+,41+,42-,43-,44-,45-/m0/s1
InChIKey	PVPPXJJCHCIYGN-FMLPGXNNSA-N

Species of Metabolite	Component	Source	Comments
Glarea lozoyensis (ncbitaxon:101852)	-	PubMed (1490876)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Pneumocandin A3 (CHEBI:202967) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Manual Xrefs	Databases
78436157	ChemSpider