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

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Viniferal

	Properties	Image
MNX_ID	MNXM145321
reference	chebi:169301
formula	C₃₅H₂₆O₈
global charge	0
mol weight	574.585
InChIKey	DHTHKPNODOWMKF-VPIGGYNKSA-N
InChI	InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32-,34+,35-/m0/s1
SMILES	O=CC1=CC2=C(C=C1)O[C@@H](C1=CC=C(O)C=C1)[C@@H]2C1=C2C(=CC(O)=C1)O[C@H](C1=CC=C(O)C=C1)[C@H]2C1=CC(O)=CC(O)=C1

MNX internals

InChI (mnx)	InChI=1/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32-,34+,35-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:10][C:29]2=[C:27]([CH:11]=[C:18]1[CH:17]=[O:36])[C@@H:32]([C:28]1=[C:33]3[C:30](=[CH:16][C:26]([OH:41])=[CH:15]1)[O:43][C@H:34]([C:19]1=[CH:3][CH:7]=[C:22]([OH:37])[CH:6]=[CH:2]1)[C@H:31]3[C:21]1=[CH:12][C:24]([OH:39])=[CH:14][C:25]([OH:40])=[CH:13]1)[C@H:35]([C:20]1=[CH:5][CH:9]=[C:23]([OH:38])[CH:8]=[CH:4]1)[O:42]2

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:169301 chebi:169301 DHTHKPNODOWMKF-VPIGGYNKSA-N	Viniferal (2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-5-carbaldehyde
hmdb:HMDB0029790 DHTHKPNODOWMKF-UHFFFAOYSA-N	Viniferal 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde viniferal
hmdb:HMDB29790	secondary/obsolete/fantasy identifier