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

Feedback

Aeglin

	Properties	Image
MNX_ID	MNXM118847
reference	chebi:177979
formula	C₂₅H₃₄O₁₁
global charge	0
mol weight	510.536
InChIKey	HLXHWKRKFDBAEQ-MDWZMJQESA-N
InChI	InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+
SMILES	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O

MNX internals

InChI (mnx)	InChI=1/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+/t16?,18?,19?,21?,22?,23?,24?
SMILES (mnx)	[CH3:1]/[C:13](=[CH:8]\[CH2:9][O:33][C:15]1=[CH:10][C:17]2=[C:14]([CH:4]=[CH:6]1)[CH:5]=[CH:7][C:20](=[O:28])[O:34]2)[CH:16]([CH2:11][CH:19]([C:25]([CH3:2])([CH3:3])[OH:32])[O:36][CH:24]1[CH:23]([OH:31])[CH:22]([OH:30])[CH:21]([OH:29])[CH:18]([CH2:12][OH:26])[O:35]1)[OH:27]

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:177979 chebi:177979 HLXHWKRKFDBAEQ-MDWZMJQESA-N	Aeglin 7-[(E)-4,7-dihydroxy-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
hmdb:HMDB0041415 HLXHWKRKFDBAEQ-MDWZMJQESA-N	Aeglin 7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one 7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}chromen-2-one
hmdb:HMDB41415	secondary/obsolete/fantasy identifier