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S-(PGA2)-glutathione

PropertiesImage
MNX_IDMNXM81249 Image of MNXM81249
referencebiggM:CE6235
formulaC30H45N3O10S
global charge-2
mol weight639.768
InChIKeyXUKIKVBUXFVHNV-MFAQWRDPSA-L
InChIInChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)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?/m1/s1
SMILESCCCCCC(O)/C=C/[C@@H]1C(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)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?/m1/s1 Image of MNXM81249
SMILES (mnx)[CH3:1][CH2:2][CH2:3][CH2:6][CH2:9][CH:19](/[CH:12]=[CH:13]/[C@H:21]1[C@@H:20]([CH2:10]/[CH:7]=[CH:4]\[CH2:5][CH2:8][CH2:11][C:27](=[O:37])[OH:38])[C:24](=[O:35])[CH2:16][CH:25]1[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])[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:CE6235
biggM:CE6235
XUKIKVBUXFVHNV-MFAQWRDPSA-L 		S-(PGA2)-glutathione
hmdb:HMDB0013062
XUKIKVBUXFVHNV-MFAQWRDPSA-N 		S-(PGA2)-glutathione
(5Z)-7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid
(5Z)-7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid
(5Z)-7-[(1R,2S)-3-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
(5Z)-7-[(1R,2S)-3-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
(5Z)-7-[(1R,2S)-3-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid
11-(S-Glutathionyl)-prostaglandin a(,2)
GSPGA2

hmdb:HMDB13062
biggM:M_CE6235 		secondary/obsolete/fantasy identifier