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

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Clusin

	Properties	Image
MNX_ID	MNXM123881
reference	chebi:168832
formula	C₂₂H₂₆O₇
global charge	0
mol weight	402.443
InChIKey	SOCNBZCAGNYAED-UHFFFAOYSA-N
InChI	InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3
SMILES	COC1=CC(CC2C(CC3=CC=C4OCOC4=C3)COC2O)=CC(OC)=C1OC

MNX internals

InChI (mnx)	InChI=1/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15?,16?,22?
SMILES (mnx)	[CH3:1][O:24][C:19]1=[C:21]([O:26][CH3:3])[C:20]([O:25][CH3:2])=[CH:10][C:14]([CH2:7][CH:16]2[CH:15]([CH2:6][C:13]3=[CH:8][C:18]4=[C:17]([CH:5]=[CH:4]3)[O:28][CH2:12][O:29]4)[CH2:11][O:27][CH:22]2[OH:23])=[CH:9]1

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:168832 chebi:168832 SOCNBZCAGNYAED-UHFFFAOYSA-N	Clusin 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
hmdb:HMDB0029542 SOCNBZCAGNYAED-UHFFFAOYSA-N	Clusin 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9ci 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan
hmdb:HMDB29542	secondary/obsolete/fantasy identifier