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

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Moreollin

	Properties	Image
MNX_ID	MNXM128171
reference	chebi:185913
formula	C₃₅H₄₂O₈
global charge	0
mol weight	590.713
InChIKey	IKFKEJSONUWRCD-UNOMPAQXSA-N
InChI	InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-
SMILES	CCOC1C2CC3C(C)(C)OC(C/C=C(/C)C=O)(C2=O)C32OC3=C(C(=O)C12)C(O)=C1C=CC(C)(C)OC1=C3CC=C(C)C

MNX internals

InChI (mnx)	InChI=1/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-/t22?,23?,25?,30?,34?,35?
SMILES (mnx)	[CH3:1][CH2:9][O:40][CH:30]1[CH:22]2[CH2:16][CH:23]3[C:33]([CH3:7])([CH3:8])[O:43][C:34]([CH2:15]/[CH:12]=[C:19](/[CH3:4])[CH:17]=[O:36])([C:31]2=[O:39])[C:35]32[CH:25]1[C:27](=[O:38])[C:24]1=[C:26]([OH:37])[C:20]3=[C:28]([C:21]([CH2:11][CH:10]=[C:18]([CH3:2])[CH3:3])=[C:29]1[O:42]2)[O:41][C:32]([CH3:5])([CH3:6])[CH:14]=[CH:13]3

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
CHEBI:185913 chebi:185913 IKFKEJSONUWRCD-UNOMPAQXSA-N	Moreollin (Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal
hmdb:HMDB0030795 IKFKEJSONUWRCD-UNOMPAQXSA-N	Moreollin (2Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enal Ethoxydihydromorellin
hmdb:HMDB30795	secondary/obsolete/fantasy identifier