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daphnetoxin

PropertiesImage
MNX_IDMNXM48755 Image of MNXM48755
referencechebi:4321
formulaC27H30O8
global charge0
mol weight482.529
InChIKeyLGEROVMQYFTBDI-FFIGBMOQSA-N
InChIInChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](C5=CC=CC=C5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2
MNX internals
InChI (mnx)InChI=1/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1 Image of MNXM48755
SMILES (mnx)[CH2:1]=[C:13]([CH3:2])[C@:23]12[CH2:11][C@@H:15]([CH3:4])[C@:26]34[C@@H:17]5[CH:10]=[C:14]([CH3:3])[C:19](=[O:29])[C@@:25]5([OH:31])[C@H:22]([OH:30])[C@:24]5([CH2:12][OH:28])[C@H:21]([C@H:18]3[C@H:20]1[O:33][C@:27]([C:16]1=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]1)([O:34]2)[O:35]4)[O:32]5
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:4321
chebi:4321
LGEROVMQYFTBDI-FFIGBMOQSA-N 		daphnetoxin
(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

seed.compound:cpd05976
seedM:cpd05976
kegg.compound:C09080
keggC:C09080
LGEROVMQYFTBDI-CDBNQIKXSA-N 		Daphnetoxin

keggC:M_C09080
seedM:M_cpd05976 		secondary/obsolete/fantasy identifier