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

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Icaritin

	Properties	Image
MNX_ID	MNXM57049
reference	lipidmapsM:LMPK12110561
formula	C₂₁H₂₂O₇
global charge	0
mol weight	386.4
InChIKey	VAYWXTLNNGACLF-UHFFFAOYSA-N
InChI	InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3
SMILES	COC1=CC=C(C2=C(O)C(=O)C3=C(O2)C(CCC(C)(C)O)=C(O)C=C3O)C=C1

MNX internals

InChI (mnx)	InChI=1/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3
SMILES (mnx)	[CH3:1][C:21]([CH3:2])([CH2:9][CH2:8][C:13]1=[C:20]2[C:16](=[C:15]([OH:23])[CH:10]=[C:14]1[OH:22])[C:17](=[O:24])[C:18]([OH:25])=[C:19]([C:11]1=[CH:5][CH:7]=[C:12]([O:27][CH3:3])[CH:6]=[CH:4]1)[O:28]2)[OH:26]

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:LMPK12110561 lipidmapsM:LMPK12110561 VAYWXTLNNGACLF-UHFFFAOYSA-N	Icaritin 3,5,7-Trihydroxy-4'-methoxy-8- (3-hydroxy-3-methylbutyl) flavone
hmdb:HMDB0257872 VAYWXTLNNGACLF-UHFFFAOYSA-N	Wushanicaritin 3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-4H-chromen-4-one icaritin