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

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4(S)-hydroperoxy-17(S)-hydroxydocosahexaenoic acid

MNXM37781 is deprecated and replaced by MNXM1094589

	Properties	Image
MNX_ID	MNXM1094589
reference	chebi:138641
formula	C₂₂H₃₂O₅
global charge	0
mol weight	376.493
InChIKey	ZKUDWLWHTKEJGJ-OSKNXYPTSA-N
InChI	InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1
SMILES	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)O)OO

MNX internals

InChI (mnx)	InChI=1/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:12]\[CH2:15][C@@H:20](/[CH:16]=[CH:13]/[CH:10]=[CH:8]\[CH2:6]/[CH:4]=[CH:5]\[CH2:7]/[CH:9]=[CH:11]\[CH:14]=[CH:17]\[C@H:21]([CH2:18][CH2:19][C:22](=[O:24])[OH:25])[O:27][OH:26])[OH:23]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9024797 reactomeM:R-ALL-9024797 CHEBI:138641 chebi:138641 ZKUDWLWHTKEJGJ-OSKNXYPTSA-N	4(S)-hydroperoxy-17(S)-hydroxydocosahexaenoic acid (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid 4(S)-Hp-17(S)-HDHA 4(S)-hydroperoxy-17(S)-HDHA 4S-hydroperoxy-17S-HDHA 4S-hydroperoxy-17S-hydroxy-5E,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid 4S-hydroperoxy-17S-hydroxy-DHA
metacyc.compound:CPD66-77 metacycM:CPD66-77 ZKUDWLWHTKEJGJ-OSKNXYPTSA-M	(4S,17S)-17-hydroxy-4-hydroperoxydocosahexaenoate (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate
seed.compound:cpd33567 seedM:cpd33567 ZKUDWLWHTKEJGJ-OSKNXYPTSA-M	(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate 4S-hydroperoxy,17S-hydroxy-docosahexaenoate
lipidmaps:LMFA04000068 lipidmapsM:LMFA04000068 ZKUDWLWHTKEJGJ-OSKNXYPTSA-N	4S-hydroperoxy-17S-HDHA 4S-hydroperoxy-17S-hydroxy-5E,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid FA 22:6 O3
seedM:M_cpd33567	secondary/obsolete/fantasy identifier