MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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crispolide

	Properties	Image
MNX_ID	MNXM1101864
reference	chebi:73231
formula	C₁₅H₂₀O₅
global charge	0
mol weight	280.32
InChIKey	JXXWNBNYEWOORY-KHTYUQOESA-N
InChI	InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13+,15+/m0/s1
SMILES	C=C1C(=O)O[C@@H]2[C@@H](O)[C@]3(C)CC[C@@H](OO)/C(=C/C[C@@H]12)C3

MNX internals

InChI (mnx)	InChI=1/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13+,15+/m0/s1
SMILES (mnx)	[CH2:1]=[C:8]1[C@@H:10]2[CH2:4]/[CH:3]=[C:9]3\[CH2:7][C@@:15]([CH3:2])([CH2:6][CH2:5][C@H:11]3[O:20][OH:18])[C@H:13]([OH:16])[C@H:12]2[O:19][C:14]1=[O:17]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-3296400 reactomeM:R-ALL-3296400 CHEBI:73231 chebi:73231 JXXWNBNYEWOORY-KHTYUQOESA-N	crispolide (3aS,5E,7R,10R,11S,11aS)-7-hydroperoxy-11-hydroxy-10-methyl-3-methylene-3a,4,7,8,9,10,11,11a-octahydro-6,10-methanocyclodeca[b]furan-2(3H)-one (3aS,7R,10R,11S,11aS)-3a,4,7,8,9,10,11,11a-Octahydro-7-hydroperoxy-11-hydroxy-10-methyl-3-methylene-6,10-methanocyclodeca[b]furan-2(3H)-one
hmdb:HMDB0036695 JXXWNBNYEWOORY-IIHAKNSESA-N	Crispolide (2S,3S,7S,11R)-11-hydroperoxy-2-hydroxy-1-methyl-6-methylidene-4-oxatricyclo[8.3.1.0^{3,7}]tetradec-9-en-5-one 1b-Hydroperoxy-5b-hydroxy-4,14-cyclo-9,11-germacradien-12,6a-olide
hmdb:HMDB36695	secondary/obsolete/fantasy identifier