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

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nuatigenin

	Properties	Image
MNX_ID	MNXM4743
reference	chebi:15574
formula	C₂₇H₄₂O₄
global charge	0
mol weight	430.629
InChIKey	NELZMZLNTYWIPD-MLBSDYKWSA-N
InChI	InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(CO)O2

MNX internals

InChI (mnx)	InChI=1/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES (mnx)	[CH3:1][C@H:16]1[C@H:23]2[C@H:22]([CH2:14][C@H:21]3[C@@H:19]4[CH2:6][CH:5]=[C:17]5[CH2:13][C@@H:18]([OH:29])[CH2:7][CH2:9][C@:25]5([CH3:3])[C@H:20]4[CH2:8][CH2:10][C@@:26]32[CH3:4])[O:30][C@:27]12[CH2:12][CH2:11][C@@:24]([CH3:2])([CH2:15][OH:28])[O:31]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:15574 chebi:15574 NELZMZLNTYWIPD-MLBSDYKWSA-N	nuatigenin (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol (20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol (22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol Nuatigenin
metacyc.compound:20S22S25S-2225-EPOXYFUROST metacycM:20S22S25S-2225-EPOXYFUROST NELZMZLNTYWIPD-MLBSDYKWSA-N	(20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol Nuatigenin
kegg.compound:C04715 keggC:C04715 NELZMZLNTYWIPD-MLBSDYKWSA-N	Nuatigenin (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol
seed.compound:cpd02871 seedM:cpd02871 NELZMZLNTYWIPD-MLBSDYKWSA-N	Nuatigenin (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol (20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol
lipidmaps:LMST01090001 lipidmapsM:LMST01090001 NELZMZLNTYWIPD-MLBSDYKWSA-N	Nuatigenin 22S,25S-furospirost-5-en-3beta,26-diol O4 ST 27:3
chebi:10850 chebi:174 chebi:18529 chebi:57419 chebi:7646 keggC:M_C04715 seedM:M_cpd02871	secondary/obsolete/fantasy identifier