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

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Annonisin

	Properties	Image
MNX_ID	MNXM119211
reference	chebi:190855
formula	C₃₅H₆₂O₈
global charge	0
mol weight	610.873
InChIKey	ZZFFUICBXFIPAB-UHFFFAOYSA-N
InChI	InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3
SMILES	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O2)O1

MNX internals

InChI (mnx)	InChI=1/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3/t25?,27?,28?,29?,30?,31?,32?,33?,34?
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:17][CH:29]([CH:31]1[CH2:19][CH2:21][CH:33]([CH:34]2[CH2:22][CH2:20][CH:32]([CH:30]([CH2:18][CH2:12][CH2:11][CH2:14][CH:27]([CH2:15][CH2:13][CH2:16][CH:28]([CH2:24][C:26]3=[CH:23][CH:25]([CH3:2])[O:41][C:35]3=[O:40])[OH:37])[OH:36])[OH:39])[O:43]2)[O:42]1)[OH:38]

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:190855 chebi:190855 ZZFFUICBXFIPAB-UHFFFAOYSA-N	Annonisin 2-methyl-4-[2,6,11-trihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2H-uran-5-one
hmdb:HMDB0031394 ZZFFUICBXFIPAB-UHFFFAOYSA-N	Annonisin 5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-2,5-dihydrofuran-2-one 5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5H-furan-2-one
hmdb:HMDB31394	secondary/obsolete/fantasy identifier