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S-(9-deoxy-delta12-PGD2)-glutathione

PropertiesImage
MNX_IDMNXM1104835 Image of MNXM1104835
referencebiggM:CE6241
formulaC30H47N3O10S
global charge-2
mol weight641.784
InChIKeyFRARAXHWXSZZOK-JXVDKITNSA-L
InChIInChI=1S/C30H49N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-22,24,28,34H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-/t19-,20-,21+,22+,24?,28+/m0/s1
SMILESCCCCC[C@H](O)CC(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C(=O)CC[C@@H]1C/C=C\CCCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C30H49N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-22,24,28,34H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,24?,28+/m0/s1 Image of MNXM1104835
SMILES (mnx)[CH3:1][CH2:2][CH2:3][CH2:6][CH2:10][C@@H:20]([CH2:16][CH:24]([C@@H:28]1[C@@H:19]([CH2:9]/[CH:7]=[CH:4]\[CH2:5][CH2:8][CH2:11][C:26](=[O:37])[OH:38])[CH2:12][CH2:14][C:23]1=[O:35])[S:44][CH2:18][C@H:22]([C:29](=[N:32][CH2:17][C:27](=[O:39])[OH:40])[OH:41])[N:33]=[C:25]([CH2:15][CH2:13][C@H:21]([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)2
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE6241
biggM:CE6241
vmhM:CE6241
vmhmetabolite:CE6241
FRARAXHWXSZZOK-JXVDKITNSA-L 		S-(9-deoxy-delta12-PGD2)-glutathione
hmdb:HMDB0013057
FRARAXHWXSZZOK-JXVDKITNSA-N 		S-(9-deoxy-delta12-PGD2)-glutathione
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoate
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoate
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid
9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(,2)
S-(9-Deoxy-delta12-PGD2)-glutathione

hmdb:HMDB13057
biggM:M_CE6241
vmhM:M_CE6241 		secondary/obsolete/fantasy identifier