(+)-phytocassane B (CHEBI:72666)

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CHEBI:72666 - (+)-phytocassane B

ChEBI ID	CHEBI:72666
ChEBI Name	(+)-phytocassane B
Stars
Definition	A phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2α position.
Last Modified	11 January 2018
Submitter	Steve
Downloads	Molfile

Formula	C20H30O4
Net Charge	0
Average Mass	334.456
Monoisotopic Mass	334.21441
SMILES	[H][C@@]12C(=O)C=C(C=C)[C@@H](C)[C@@]1([H])CC[C@]1([H])C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@@]21C
InChI	InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m1/s1
InChIKey	XFRCVLKGZMPUFQ-SUIMNPQMSA-N

Roles Classification

Biological Roles:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.

phytoalexin A toxin made by a plant that acts against an organism attacking it.

ChEBI Ontology

Outgoing Relation(s)
	(+)-phytocassane B (CHEBI:72666) is a phytocassane (CHEBI:139395)
	(+)-phytocassane B (CHEBI:72666) is a triol (CHEBI:27136)

IUPAC Name
1α,2α,3α-trihydroxy-14β-methyl-13-vinyl-5β,8α,9β,10α,14β-podocarp-12-en-11-one

Synonyms	Source
phytocassane B	ChEBI
(1S,4aR,4bR,5R,6S,7S,8aR,10aR)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	IUPAC
(1S,4aR,4bR,5R,6S,7S,8aR,10aR)-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	IUPAC
(1α,2α,3α,5β,8α,9β,10α,14β)-1,2,3-trihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one	IUPAC

Manual Xrefs	Databases
HMDB0041055	HMDB

Registry Numbers	Sources
Reaxys:15793552	Reaxys