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

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PCTR3

	Properties	Image
MNX_ID	MNXM1130518
reference	metacycM:CPD-25490
formula	C₂₅H₃₆NO₅S
global charge	-1
mol weight	462.632
InChIKey	GFHRZNBJDWPKHL-FIIKIIMFSA-M
InChI	InChI=1S/C25H37NO5S/c1-2-3-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-10-8-6-4-5-7-9-11-13-16-19-24(28)29/h3,5-8,10-15,18,21-23,27H,2,4,9,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t21-,22-,23+/m0/s1
SMILES	CC/C=C\C[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C25H37NO5S/c1-2-3-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-10-8-6-4-5-7-9-11-13-16-19-24(28)29/h3,5-8,10-15,18,21-23,27H,2,4,9,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t21-,22-,23+/m0/s1
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:14]\[CH2:17][C@@H:22]([C@@H:23](/[CH:18]=[CH:15]/[CH:12]=[CH:10]/[CH:8]=[CH:6]\[CH2:4]/[CH:5]=[CH:7]\[CH2:9]/[CH:11]=[CH:13]\[CH2:16][CH2:19][C:24](=[O:28])[OH:29])[S:32][CH2:20][C@@H:21]([C:25](=[O:30])[OH:31])[NH2:26])[OH:27]

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
metacyc.compound:CPD-25490 metacycM:CPD-25490 GFHRZNBJDWPKHL-FIIKIIMFSA-M	PCTR3 (4Z,7Z,10Z,12E,14Z,16R,17S,19Z)-16-cysteinyl-17-hydroxy-docosahex-4,7,10,12,14,19-enoate protectin-conjugate in tissue regeneration 3
lipidmaps:LMFA04040006 lipidmapsM:LMFA04040006 GFHRZNBJDWPKHL-FIIKIIMFSA-N	PCTR3 16R-(S-cysteinyl)-17S-hydroxy-4Z,7Z,10Z,12E,14E,19Z-docosahexaenoic acid Protectin Conjugates in Tissue Regeneration 3