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S-(PGJ2)-glutathione

PropertiesImage
MNX_IDMNXM1104837 Image of MNXM1104837
referencebiggM:CE6242
formulaC30H45N3O10S
global charge-2
mol weight639.768
InChIKeyRJCPXHXLCWWGHO-APFRPCTBSA-L
InChIInChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1C/C=C\CCCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1 Image of MNXM1104837
SMILES (mnx)[CH3:1][CH2:2][CH2:3][CH2:6][CH2:9][C@@H:19](/[CH:12]=[CH:13]/[C@@H:20]1[C@@H:21]([CH2:10]/[CH:7]=[CH:4]\[CH2:5][CH2:8][CH2:11][C:27](=[O:37])[OH:38])[CH:25]([S:44][CH2:18][C@H:23]([C:29](=[N:32][CH2:17][C:28](=[O:39])[OH:40])[OH:41])[N:33]=[C:26]([CH2:15][CH2:14][C@H:22]([C:30](=[O:42])[OH:43])[NH2:31])[OH:36])[CH2:16][C:24]1=[O:35])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE6242
biggM:CE6242
RJCPXHXLCWWGHO-APFRPCTBSA-L 		S-(PGJ2)-glutathione
hmdb:HMDB0013063
RJCPXHXLCWWGHO-APFRPCTBSA-N 		S-(PGJ2)-glutathione
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
9-(S-Glutathionyl)-prostaglandin J(,2)
GSPGJ2

hmdb:HMDB13063
biggM:M_CE6242 		secondary/obsolete/fantasy identifier