Chermesin C (CHEBI:227582)

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CHEBI:227582 - Chermesin C

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ChEBI ID	CHEBI:227582
ChEBI Name	Chermesin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H40O6
Net Charge	0
Average Mass	448.600
Monoisotopic Mass	448.28249
SMILES	COC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C
InChI	InChI=1S/C26H40O6/c1-13-20(29)19(22(30)31-8)15(3)24(6)12-26(32-21(13)24)14(2)16(27)11-17-23(4,5)18(28)9-10-25(17,26)7/h14-19,27-28H,9-12H2,1-8H3/t14-,15-,16-,17-,18-,19-,24+,25-,26-/m0/s1
InChIKey	HXWMOJBBTWPRRO-OQGCYAQCSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (26990653)

ChEBI Ontology

Outgoing Relation(s)
	Chermesin C (CHEBI:227582) is a benzofurans (CHEBI:35259)

IUPAC Name
methyl (3S,3'aR,4'S,4aS,5'S,6S,7S,8S,8aS)-3,6-dihydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-4,5-dihydro-3H-1-benzouran]-5'-carboxylate

Manual Xrefs	Databases
58196707	ChemSpider