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

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Auriculin

	Properties	Image
MNX_ID	MNXM43028
reference	lipidmapsM:LMPK12050316
formula	C₂₆H₂₆O₆
global charge	0
mol weight	434.488
InChIKey	VQGWUEFARIAFPF-UHFFFAOYSA-N
InChI	InChI=1S/C26H26O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)22(28)21-23(29)19(13-31-25(18)21)16-9-7-15(30-5)12-20(16)27/h6-7,9-13,27-28H,8H2,1-5H3
SMILES	COC1=CC=C(C2=COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3CC=C(C)C)C(O)=C1

MNX internals

InChI (mnx)	InChI=1/C26H26O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)22(28)21-23(29)19(13-31-25(18)21)16-9-7-15(30-5)12-20(16)27/h6-7,9-13,27-28H,8H2,1-5H3
SMILES (mnx)	[CH3:1][C:14]([CH3:2])=[CH:6][CH2:8][C:18]1=[C:24]2[C:17](=[C:22]([OH:28])[C:21]3=[C:25]1[O:31][CH:13]=[C:19]([C:16]1=[C:20]([OH:27])[CH:12]=[C:15]([O:30][CH3:5])[CH:7]=[CH:9]1)[C:23]3=[O:29])[CH:10]=[CH:11][C:26]([CH3:3])([CH3:4])[O:32]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
lipidmaps:LMPK12050316 lipidmapsM:LMPK12050316 VQGWUEFARIAFPF-UHFFFAOYSA-N	Auriculin 5-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one Auriculatin 4'-methyl ether
hmdb:HMDB0248729 VQGWUEFARIAFPF-UHFFFAOYSA-N	Auriculin 5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one auriculin