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

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ecdysone

	Properties	Image
MNX_ID	MNXM727021
reference	chebi:16688
formula	C₂₇H₄₄O₆
global charge	0
mol weight	464.643
InChIKey	UPEZCKBFRMILAV-JMZLNJERSA-N
InChI	InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
SMILES	C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
SMILES (mnx)	[CH3:1][C@@H:15]([C@H:16]1[CH2:7][CH2:11][C@@:27]2([OH:33])[C:18]3=[CH:12][C:21](=[O:29])[C@@H:19]4[CH2:13][C@@H:22]([OH:30])[C@@H:23]([OH:31])[CH2:14][C@:25]4([CH3:4])[C@H:17]3[CH2:6][CH2:10][C@:26]12[CH3:5])[C@@H:20]([CH2:8][CH2:9][C:24]([CH3:2])([CH3:3])[OH:32])[OH:28]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	18
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16688 chebi:16688 UPEZCKBFRMILAV-JMZLNJERSA-N	ecdysone (22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one (22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one (2beta,3beta,5beta,22R)-2,3,14,22,25-pentahydroxycholest-7-en-6-one Ecdysone
sabiork.compound:5108 sabiorkM:5108 UPEZCKBFRMILAV-JMZLNJERSA-N	Ecdysone
lipidmaps:LMST01010210 lipidmapsM:LMST01010210 UPEZCKBFRMILAV-JMZLNJERSA-N	Ecdysone (22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one 2beta,3beta,14alpha,22R,25-pentahydroxy-5beta-cholest-7-en-6-one Ecdysone O6 ST 27:2
kegg.compound:C00477 keggC:C00477 UPEZCKBFRMILAV-JMZLNJERSA-N	Ecdysone (2beta,3beta,5beta,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one
seed.compound:cpd00369 seedM:cpd00369 UPEZCKBFRMILAV-JMZLNJERSA-N	Ecdysone ecdysone molting hormone
metacyc.compound:ECDYSONE metacycM:ECDYSONE UPEZCKBFRMILAV-JMZLNJERSA-N	ecdysone molting hormone
chebi:14205 chebi:23889 chebi:4741 keggC:M_C00477 seedM:M_cpd00369	secondary/obsolete/fantasy identifier