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

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(3S)-all-trans-3-hydroxyretinal

MNXM6516 is deprecated and here replaced by MNXM1106948
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1106948
reference	chebi:52229
formula	C₂₀H₂₈O₂
global charge	0
mol weight	300.442
InChIKey	QPRQNCDEPWLQRO-IRVDFSNZSA-N
InChI	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)C[C@@H](O)C1

MNX internals

InChI (mnx)	InChI=1/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1
SMILES (mnx)	[CH3:1][C:15](=[CH:7]\[CH:6]=[CH:8]\[C:16]([CH3:2])=[CH:11]\[CH:12]=[O:21])/[CH:9]=[CH:10]/[C:19]1=[C:17]([CH3:3])[CH2:13][C@H:18]([OH:22])[CH2:14][C:20]1([CH3:4])[CH3:5]

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:52229 chebi:52229 QPRQNCDEPWLQRO-IRVDFSNZSA-N	(3S)-all-trans-3-hydroxyretinal (+)-(S)-all-trans-3-hydroxyretinal (2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
kegg.compound:C20429 keggC:C20429 QPRQNCDEPWLQRO-IRVDFSNZSA-N	(3S)-all-trans-3-Hydroxyretinal
metacyc.compound:CPD-14335 metacycM:CPD-14335 QPRQNCDEPWLQRO-IRVDFSNZSA-N	(3S)-all-trans-3-hydroxyretinal
lipidmaps:LMPR01090050 lipidmapsM:LMPR01090050 QPRQNCDEPWLQRO-IRVDFSNZSA-N	(3S)-all-trans-3-hydroxyretinal (+)-(S)-all-trans-3-hydroxyretinal (2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal (3S)-all-trans-3-hydroxyretinal
seed.compound:cpd24302 seedM:cpd24302 QPRQNCDEPWLQRO-IRVDFSNZSA-N	(3S)-all-trans-3-hydroxyretinal (3S)-all-trans-3-Hydroxyretinal
keggC:M_C20429 seedM:M_cpd24302	secondary/obsolete/fantasy identifier