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

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aspirin-triggered resolvin D1

	Properties	Image
MNX_ID	MNXM42903
reference	chebi:138179
formula	C₂₂H₃₂O₅
global charge	0
mol weight	376.493
InChIKey	OIWTWACQMDFHJG-BJEBZIPWSA-N
InChI	InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1
SMILES	CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O

MNX internals

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

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-9024600 reactomeM:R-ALL-9024600 reactome:R-ALL-9024603 reactomeM:R-ALL-9024603 CHEBI:138179 chebi:138179 OIWTWACQMDFHJG-BJEBZIPWSA-N	aspirin-triggered resolvin D1 (4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid (4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosahexaenoic acid 17(R)-RvD1 17(R)-resolvin D1 17-epi-resolvin D1 7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid AT-Resolvin D1 AT-RvD1
seed.compound:cpd33091 seedM:cpd33091 OIWTWACQMDFHJG-BJEBZIPWSA-M	7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate aspirin triggered resolvin D1
lipidmaps:LMFA04030005 lipidmapsM:LMFA04030005 OIWTWACQMDFHJG-BJEBZIPWSA-N	AT-Resolvin D1 7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid AT-RvD1 FA 22:6 O3
metacyc.compound:CPD66-59 metacycM:CPD66-59 OIWTWACQMDFHJG-BJEBZIPWSA-M	aspirin triggered resolvin D1 (4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate 7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate
seedM:M_cpd33091	secondary/obsolete/fantasy identifier