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

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paxilline

	Properties	Image
MNX_ID	MNXM68989
reference	chebi:34907
formula	C₂₇H₃₃NO₄
global charge	0
mol weight	435.564
InChIKey	ACNHBCIZLNNLRS-UBGQALKQSA-N
InChI	InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
SMILES	CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC5=C(NC6=CC=CC=C65)[C@@]43C)C2=CC1=O

MNX internals

InChI (mnx)	InChI=1/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
SMILES (mnx)	[CH3:1][C:24]([CH3:2])([C@@H:23]1[C:20](=[O:29])[CH:14]=[C:18]2[C@H:21]([CH2:10][CH2:11][C@:25]3([CH3:3])[C@:26]4([CH3:4])[C@@H:15]([CH2:9][CH2:12][C@@:27]23[OH:31])[CH2:13][C:17]2=[C:22]4[NH:28][C:19]3=[CH:8][CH:6]=[CH:5][CH:7]=[C:16]23)[O:32]1)[OH:30]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:34907 chebi:34907 ACNHBCIZLNNLRS-UBGQALKQSA-N	paxilline (+)-paxilline (2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one (2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one paxiline paxillin
kegg.compound:C13782 keggC:C13782 ACNHBCIZLNNLRS-UBGQALKQSA-N	Paxilline
hmdb:HMDB0030323 ACNHBCIZLNNLRS-UBGQALKQSA-N	Paxilline (1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-one paxilline
seed.compound:cpd09605 seedM:cpd09605 ACNHBCIZLNNLRS-UBGQALKQSA-N	Paxilline paxilline
metacyc.compound:CPD-16744 metacycM:CPD-16744 ACNHBCIZLNNLRS-UBGQALKQSA-N	paxilline
hmdb:HMDB30323 keggC:M_C13782 seedM:M_cpd09605	secondary/obsolete/fantasy identifier