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

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PX-866

	Properties	Image
MNX_ID	MNXM108344
reference	chebi:65345
formula	C₂₉H₃₅NO₈
global charge	0
mol weight	525.598
InChIKey	QIUASFSNWYMDFS-NILGECQDSA-N
InChI	InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1
SMILES	C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C

MNX internals

InChI (mnx)	InChI=1/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1
SMILES (mnx)	[CH2:1]=[CH:7][CH2:11][N:30]([CH2:12][CH:8]=[CH2:2])/[CH:14]=[C:17]1\[C:23]2=[C:26]([OH:34])[C:25](=[O:33])[C:22]3=[C:24]([C@H:19]([O:37][C:16]([CH3:3])=[O:31])[CH2:13][C@@:28]4([CH3:4])[C@H:18]3[CH2:9][CH2:10][C:20]4=[O:32])[C@@:29]2([CH3:5])[C@@H:21]([CH2:15][O:36][CH3:6])[O:38][C:27]1=[O:35]

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
reactome:R-ALL-2399860 reactomeM:R-ALL-2399860 CHEBI:65345 chebi:65345 QIUASFSNWYMDFS-NILGECQDSA-N	PX-866 (1E,4S,4aR,5R,6aS,9aR)-1-{[di(prop-2-en-1-yl)amino]methylidene}-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate