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

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Aframodial

	Properties	Image
MNX_ID	MNXM118860
reference	hmdb:HMDB0036806
formula	C₂₀H₃₀O₃
global charge	0
mol weight	318.457
InChIKey	ZAWCPGMKVKTLKI-PJQLUOCWSA-N
InChI	InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+
SMILES	CC1(C)CCCC2(C)C1CCC1(CO1)C2C/C=C(/C=O)CC=O

MNX internals

InChI (mnx)	InChI=1/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16?,17?,19?,20?
SMILES (mnx)	[CH3:1][C:18]1([CH3:2])[CH2:9][CH2:4][CH2:10][C:19]2([CH3:3])[CH:16]1[CH2:7][CH2:11][C:20]1([CH2:14][O:23]1)[CH:17]2[CH2:6]/[CH:5]=[C:15](\[CH2:8][CH:12]=[O:21])[CH:13]=[O:22]

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:HMDB0036806 ZAWCPGMKVKTLKI-PJQLUOCWSA-N	Aframodial (2E)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial (2E)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial 8,17-Epoxylabd-12-ene-15,16-dial 8,17-Epoxylabd-12-ene-15,16-dial, (1R-(1alpha(e),2alpha,4abeta,8aalpha))-isomer 8b,17-Epoxy-12E-labdene-15,16-dial 8beta,17-Epoxyl-12E-labdene-15,16-dial Miogadial ZT ZT-Dial
hmdb:HMDB36806	secondary/obsolete/fantasy identifier