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

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Angeolide

	Properties	Image
MNX_ID	MNXM119186
reference	hmdb:HMDB0030023
formula	C₂₄H₂₈O₄
global charge	0
mol weight	380.484
InChIKey	DZMFTLLDUYBHLI-JAIQZWGSSA-N
InChI	InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-
SMILES	CCC/C=C1\OC(=O)C2=CC3CCC21C1(OC(=O)C2=C1CCC=C2)C3CCC

MNX internals

InChI (mnx)	InChI=1/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-/t15?,17?,23?,24?
SMILES (mnx)	[CH3:1][CH2:3][CH2:5]/[CH:11]=[C:20]1/[C:23]23[CH2:13][CH2:12][CH:15]([CH:14]=[C:19]2[C:22](=[O:26])[O:27]1)[CH:17]([CH2:8][CH2:4][CH3:2])[C:24]31[C:18]2=[C:16]([CH:9]=[CH:6][CH2:7][CH2:10]2)[C:21](=[O:25])[O:28]1

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
hmdb:HMDB0030023 DZMFTLLDUYBHLI-JAIQZWGSSA-N	Angeolide (2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione (2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione Isohumulone a2 Photoisohumulone
hmdb:HMDB30023	secondary/obsolete/fantasy identifier