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Neotussilagolactone

PropertiesImage
MNX_IDMNXM128657 Image of MNXM128657
referencechebi:174653
formulaC21H28O4
global charge0
mol weight344.451
InChIKeyDGIQURYKMOLFSK-VERMXVBFSA-N
InChIInChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8-
SMILESC=C1C(OC(=O)/C=C(\C)CC)C=C(C(C)C)C2/C(=C/C)C(=O)OCC12
MNX internals
InChI (mnx)InChI=1/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8-/t17?,18?,20? Image of MNXM128657
SMILES (mnx)[CH3:1][CH2:7]/[C:13]([CH3:5])=[CH:9]/[C:19](=[O:22])[O:25][CH:18]1[CH:10]=[C:16]([CH:12]([CH3:3])[CH3:4])[CH:20]2/[C:15](=[CH:8]/[CH3:2])[C:21](=[O:23])[O:24][CH2:11][CH:17]2[C:14]1=[CH2:6]
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
IdentifierDescription

CHEBI:174653
chebi:174653
DGIQURYKMOLFSK-VERMXVBFSA-N 		Neotussilagolactone
[(4Z)-4-ethylidene-8-methylidene-3-oxo-5-propan-2-yl-1,4a,7,8a-tetrahydroisochromen-7-yl] (E)-3-methylpent-2-enoate
hmdb:HMDB0031096
DGIQURYKMOLFSK-VERMXVBFSA-N 		Neotussilagolactone
(4Z)-4-ethylidene-5-isopropyl-8-methylidene-3-oxo-1,4a,7,8a-tetrahydro-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate
(4Z)-4-ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate
4-Ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoic acid

hmdb:HMDB31096 		secondary/obsolete/fantasy identifier