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

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3,3',5'-triiodothyronine

MNXM162627 is deprecated and here replaced by MNXM1102092
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1102092
reference	chebi:28774
formula	C₁₅H₁₂I₃NO₄
global charge	0
mol weight	650.976
InChIKey	HZCBWYNLGPIQRK-UHFFFAOYSA-N
InChI	InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)
SMILES	NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(=O)O

MNX internals

InChI (mnx)	InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12?
SMILES (mnx)	[CH:1]1=[CH:2][C:13]([O:23][C:8]2=[CH:5][C:10]([I:17])=[C:14]([OH:20])[C:11]([I:18])=[CH:6]2)=[C:9]([I:16])[CH:3]=[C:7]1[CH2:4][CH:12]([C:15](=[O:21])[OH:22])[NH2:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-176667 reactomeM:R-ALL-176667 reactome:R-ALL-352331 reactomeM:R-ALL-352331 CHEBI:28774 chebi:28774 HZCBWYNLGPIQRK-UHFFFAOYSA-N	3,3',5'-triiodothyronine 3,3',5'-Triiodothyronine 4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine Reverse triiodothyronine Triiodothyronine, reverse
sabiork.compound:9743 sabiorkM:9743 HZCBWYNLGPIQRK-UHFFFAOYSA-N	3,3',5'-Triiodothyronine Triiodothyronine, reverse
hmdb:HMDB0060074 HZCBWYNLGPIQRK-UHFFFAOYSA-N	Reverse-triiodthyronine 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid 3,3',5'-Triiodothyronine 3,3',5'-triiodothyronine 3,3,5 Triiodothyronine 3,3,5-Triiodothyronine 4-(4-Hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine O-(4-Hydroxy-3,5-diiodophenyl)-3-iodotyrosine Reverse T3 thyroid hormone Reverse triiodothyronine Triiodothyronine, reverse
envipath:...4c2c718b9b8c envipathM:...4c2c718b9b8c HZCBWYNLGPIQRK-UHFFFAOYSA-M	compound 0042511
hmdb:HMDB60074 chebi:1365 chebi:19863	secondary/obsolete/fantasy identifier