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

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10S,11R-epoxy-punaglandin 3

	Properties	Image
MNX_ID	MNXM33071
reference	chebi:169911
formula	C₂₅H₃₃ClO₉
global charge	0
mol weight	512.983
InChIKey	ZXSDFJZDMJBPKR-OHUDOUDKSA-N
InChI	InChI=1S/C25H33ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h6-7,9-10,15,19-20,23,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
SMILES	CC/C=C\C/C=C\C[C@]1(O)/C(=C\[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O)C(=O)[C@]2(Cl)O[C@@H]21

MNX internals

InChI (mnx)	InChI=1/C25H33ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h6-7,9-10,15,19-20,23,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
SMILES (mnx)	[CH3:1][CH2:5]/[CH:6]=[CH:7]\[CH2:8]/[CH:9]=[CH:10]\[CH2:14][C@:24]1([OH:31])/[C:18](=[CH:15]\[C@@H:20]([C@H:19]([CH2:12][CH2:11][CH2:13][C:21](=[O:29])[O:32][CH3:4])[O:33][C:16]([CH3:2])=[O:27])[O:34][C:17]([CH3:3])=[O:28])[C:22](=[O:30])[C@@:25]2([Cl:26])[C@@H:23]1[O:35]2

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:169911 chebi:169911 ZXSDFJZDMJBPKR-OHUDOUDKSA-N	10S,11R-epoxy-punaglandin 3 methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(1S,4S,5R)-1-chloro-4-hydroxy-4-[(2Z,5Z)-octa-2,5-dienyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]heptanoate
lipidmaps:LMFA03120039 lipidmapsM:LMFA03120039 ZXSDFJZDMJBPKR-OHUDOUDKSA-N	10S,11R-epoxy-punaglandin 3 methyl 5S,6S-diacetoxy-9-oxo-10S-chloro-10S,11R-epoxy-12S-hydroxy-7E,14Z,17Z-prostatrienoate-cyclo[8,12R]