Pyrrolocin A (CHEBI:205012)

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CHEBI:205012 - Pyrrolocin A

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ChEBI ID	CHEBI:205012
ChEBI Name	Pyrrolocin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C27H39NO5
Net Charge	0
Average Mass	457.611
Monoisotopic Mass	457.28282
SMILES	CC1=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@](C)(C(O)=C2C(=O)[C@@H](CO)N(C)C2=O)[C@H]1/C=C/C=C/C[C@@H](C)O
InChI	InChI=1S/C27H39NO5/c1-16-11-12-21-19(13-16)14-17(2)20(10-8-6-7-9-18(3)30)27(21,4)25(32)23-24(31)22(15-29)28(5)26(23)33/h6-8,10,14,16,18-22,29-30,32H,9,11-13,15H2,1-5H3/b7-6+,10-8+,25-23?/t16-,18+,19+,20-,21-,22+,27-/m0/s1
InChIKey	RUDFCMBSRYCHQQ-VGJVPRSTSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Pyrrolocin A (CHEBI:205012) is a N-alkylpyrrolidine (CHEBI:46775)

IUPAC Name
(5R)-3-[[(1R,2S,4aR,6S,8aS)-2-[(1E,3E,6R)-6-hydroxyhepta-1,3-dienyl]-1,3,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

Manual Xrefs	Databases
78440209	ChemSpider