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Oxepahyperforin

Properties

Image

Occurences in reactions

MNX_ID

MNXM118647

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₅H₅₂O₅

charge

mass

552.38147

reference

chebi:176026

InChIKey

SUFKQAGGNFAGTD-UXLXDXPVSA-N

InChI

InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1

SMILES

CC(C)=CCC1=C2O[C@H](C(C)(C)O)CC[C@]3(C)[C@@H](CC=C(C)C)C[C@](CC=C(C)C)(C1=O)C(=O)[C@]23C(=O)C(C)C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:176026 chebi:176026	Oxepahyperforin (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
hmdb:HMDB0035237	8-Hydroxyhyperforin 8,1-hemiacetal 6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-en-1-yl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.0⁴,¹⁰]tridec-3-ene-2,11-dione
hmdb:HMDB35237	secondary/obsolete/fantasy identifier