2′,3′-deoxyroritoxin D (CHEBI:211119)

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CHEBI:211119 - 2′,3′-deoxyroritoxin D

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ChEBI ID	CHEBI:211119
ChEBI Name	2′,3′-deoxyroritoxin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H32O10
Net Charge	0
Average Mass	540.565
Monoisotopic Mass	540.19955
SMILES	CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/C56OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C5OC(=O)C6O
InChI	InChI=1S/C29H32O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3-5,8,11-12,18-20,23-24,32H,6-7,9-10,13-15H2,1-2H3/b5-3-,8-4-,17-12-/t18-,19-,20-,23?,24?,26-,27-,28?,29+/m1/s1
InChIKey	UJNFLVHOSYQQNF-JKTXOODUSA-N

Species of Metabolite	Component	Source	Comments
Myrothecium (ncbitaxon:5531)	-	PubMed (17080680)

Roles Classification

Biological Role:

mycotoxin Poisonous substance produced by fungi.

ChEBI Ontology

Outgoing Relation(s)
	2′,3′-deoxyroritoxin D (CHEBI:211119) is a trichothecene (CHEBI:55517)

IUPAC Name
(2Z,4Z,8R,9S,10S,11R,13R,18R,22Z)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione