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

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aspirin-triggered resolvin D4

MNXM42906 is deprecated and here replaced by MNXM1369474
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1369474
reference	chebi:138616
formula	C₂₂H₃₂O₅
global charge	0
mol weight	376.493
InChIKey	YKPLJNOOLKUEBS-MMOUQCFBSA-N
InChI	InChI=1S/C22H32O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21(25)17-18-22(26)27/h3-4,6-13,15-16,19-21,23-25H,2,5,14,17-18H2,1H3,(H,26,27)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20-,21+/m1/s1
SMILES	CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCC(=O)O

MNX internals

InChI (mnx)	InChI=1/C22H32O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21(25)17-18-22(26)27/h3-4,6-13,15-16,19-21,23-25H,2,5,14,17-18H2,1H3,(H,26,27)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20-,21+/m1/s1
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:11]\[CH2:14][C@H:19](/[CH:15]=[CH:12]/[CH:9]=[CH:7]\[CH2:5]/[CH:4]=[CH:6]\[CH:8]=[CH:10]\[CH:13]=[CH:16]\[C@H:20]([C@H:21]([CH2:17][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-9024568 reactomeM:R-ALL-9024568 reactome:R-ALL-9024599 reactomeM:R-ALL-9024599 CHEBI:138616 chebi:138616 YKPLJNOOLKUEBS-MMOUQCFBSA-N	aspirin-triggered resolvin D4 (4S,5R,6E,8E,10Z,13Z,15E,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoic acid (4S,5R,6E,8E,10Z,13Z,15E,17R,19Z)-4,5,17-trihydroxydocosahexaenoic acid 17-epi-RvD4 17-epi-resolvin D4 AT-RvD4 AT-resolvin D4 aspirin-triggered RvD4
seed.compound:cpd35259 seedM:cpd35259 YKPLJNOOLKUEBS-MMOUQCFBSA-M	(4S,6E,8E,10E,13E,15Z,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate 4S,5,17R-trihydroxy-6E,8E,10E,13E,15Z,19Z-docosahexaenoate aspirin triggered resolvin D4
metacyc.compound:CPD66-63 metacycM:CPD66-63 YKPLJNOOLKUEBS-MMOUQCFBSA-M	aspirin triggered resolvin D4 (4S,5R,6E,8E,10Z,13Z,15E,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate 4S,5R,17R-trihydroxy-6E,8E,10Z,13Z,15E,19Z-docosahexaenoate
seedM:M_cpd35259	secondary/obsolete/fantasy identifier