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

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7-Acetoxy-7,8-dihydrobromovulone II

	Properties	Image
MNX_ID	MNXM102147
reference	chebi:165256
formula	C₂₃H₃₃BrO₆
global charge	0
mol weight	485.415
InChIKey	KJIAAYSMTGAUFU-NRPCDHBGSA-N
InChI	InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10+/t19-,21-,23+/m0/s1
SMILES	CCCCC/C=C\C[C@@]1(O)C=C(Br)C(=O)[C@@H]1[C@H](/C=C/CCCC(=O)OC)OC(C)=O

MNX internals

InChI (mnx)	InChI=1/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10+/t19-,21-,23+/m0/s1
SMILES (mnx)	[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:12]\[CH2:15][C@@:23]1([OH:28])[CH:16]=[C:18]([Br:24])[C:22](=[O:27])[C@@H:21]1[C@H:19](/[CH:13]=[CH:10]/[CH2:9][CH2:11][CH2:14][C:20](=[O:26])[O:29][CH3:3])[O:30][C:17]([CH3:2])=[O:25]

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:165256 chebi:165256 KJIAAYSMTGAUFU-NRPCDHBGSA-N	7-Acetoxy-7,8-dihydrobromovulone II methyl (E,7S)-7-acetyloxy-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
lipidmaps:LMFA03120058 lipidmapsM:LMFA03120058 KJIAAYSMTGAUFU-NRPCDHBGSA-N	7-Acetoxy-7,8-dihydrobromovulone II methyl 7S-acetoxy-9-oxo-10-bromo-12S-hydroxy-5E,10Z,13Z-prostatrienoate-cyclo[8R,12]