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

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sch 213766

	Properties	Image
MNX_ID	MNXM108724
reference	chebi:66178
formula	C₂₆H₃₇NO₆
global charge	0
mol weight	459.583
InChIKey	ITWQKCOXYYEWRZ-VOHDXAEZSA-N
InChI	InChI=1S/C26H37NO6/c1-7-14(3)17-9-8-16-11-13(2)10-15(4)19(16)20(17)23(29)21-22(28)18(27-24(21)30)12-26(5,32)25(31)33-6/h7-9,13,15-20,29,32H,10-12H2,1-6H3,(H,27,30)/b14-7+,23-21-/t13-,15+,16-,17+,18-,19-,20-,26-/m1/s1
SMILES	C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O)=C1/C(=O)N[C@H](C[C@@](C)(O)C(=O)OC)C1=O

MNX internals

InChI (mnx)	InChI=1/C26H37NO6/c1-7-14(3)17-9-8-16-11-13(2)10-15(4)19(16)20(17)23(29)21-22(28)18(27-24(21)30)12-26(5,32)25(31)33-6/h7-9,13,15-20,29,32H,10-12H2,1-6H3,(H,27,30)/b14-7+,23-21-/t13-,15+,16-,17+,18-,19-,20-,26-/m1/s1
SMILES (mnx)	[CH3:1]/[CH:7]=[C:14](\[CH3:3])[C@@H:17]1[CH:9]=[CH:8][C@@H:16]2[CH2:11][C@H:13]([CH3:2])[CH2:10][C@H:15]([CH3:4])[C@H:19]2[C@@H:20]1/[C:23](=[C:21]1\[C:22](=[O:28])[C@@H:18]([CH2:12][C@:26]([CH3:5])([C:25](=[O:31])[O:33][CH3:6])[OH:32])[N:27]=[C:24]1[OH:30])[OH:29]

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:66178 chebi:66178 ITWQKCOXYYEWRZ-VOHDXAEZSA-N	sch 213766 methyl (2R)-3-{(2R,4Z)-4-[{(1S,2R,4aR,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyldecahydronaphthalen-1-yl}(hydroxy)methylidene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoate
CHEBI:227256 chebi:227256 ITWQKCOXYYEWRZ-ZSFCWYGVSA-N	Sch-213766 methyl 3-[(2R,4Z)-4-[[(2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoate
chebi:68711	secondary/obsolete/fantasy identifier