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

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aspirin-triggered resolvin D2

	Properties	Image
MNX_ID	MNXM42904
reference	chebi:138614
formula	C₂₂H₃₂O₅
global charge	0
mol weight	376.493
InChIKey	IKFAUGXNBOBQDM-FYSWCGKBSA-N
InChI	InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20-,21-/m1/s1
SMILES	CC/C=C\C[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O

MNX internals

InChI (mnx)	InChI=1/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20-,21-/m1/s1
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:9]\[CH2:16][C@H:20]([C@@H:21](/[CH:17]=[CH:12]/[CH:7]=[CH:5]/[CH:4]=[CH:6]\[CH:10]=[CH:14]\[C@H:19]([CH2:15]/[CH:11]=[CH:8]\[CH2:13][CH2:18][C:22](=[O:26])[OH:27])[OH:23])[OH:25])[OH:24]

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
reactome:R-ALL-9024584 reactomeM:R-ALL-9024584 reactome:R-ALL-9024598 reactomeM:R-ALL-9024598 CHEBI:138614 chebi:138614 IKFAUGXNBOBQDM-FYSWCGKBSA-N	aspirin-triggered resolvin D2 (17R)-resolvin D2 (4Z,7S,8E,10Z,12E,14E,16R,17R,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid (4Z,7S,8E,10Z,12E,14E,16R,17R,19Z)-7,16,17-trihydroxydocosahexaenoic acid 17-epi-RvD2 17-epi-resolvin D2 17R-RvD2 17R-resolvin D2 7S,16R,17R-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoic acid AT-RvD2 AT-resolvin D2 aspirin triggered resolvin D2 aspirin-triggered RvD2
seed.compound:cpd35793 seedM:cpd35793 IKFAUGXNBOBQDM-FYSWCGKBSA-M	7S,16R,17R-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoate aspirin triggered resolvin D2
lipidmaps:LMFA04030006 lipidmapsM:LMFA04030006 IKFAUGXNBOBQDM-FYSWCGKBSA-N	AT-Resolvin D2 7S,16R,17R-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoic acid AT-RvD2 FA 22:6 O3
metacyc.compound:CPD66-61 metacycM:CPD66-61 IKFAUGXNBOBQDM-FYSWCGKBSA-M	aspirin triggered resolvin D2 7S,16R,17R-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoate
seedM:M_cpd35793	secondary/obsolete/fantasy identifier