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S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione

PropertiesImage
MNX_IDMNXM81226 Image of MNXM81226
referencechebi:187383
formulaC30H49N3O10S
global charge0
mol weight643.8
InChIKeyQZWLKAYYUQXKSI-KBQILROESA-N
InChIInChI=1S/C30H49N3O10S/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/h4,7,13,19,21-25,34-35H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,24?,25?/m0/s1
SMILESCCCCC[C@H](O)C/C=C1/C(O)CC(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O
MNX internals
InChI (mnx)InChI=1/C30H49N3O10S/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/h4,7,13,19,21-25,34-35H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,24?,25?/m0/s1 Image of MNXM81226
SMILES (mnx)[CH3:1][CH2:2][CH2:3][CH2:6][CH2:9][C@@H:19]([CH2:12]/[CH:13]=[C: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][CH:24]1[OH:35])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:187383
chebi:187383
QZWLKAYYUQXKSI-KBQILROESA-N 		S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
(Z)-7-[(1S,2E)-5-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulanyl-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid

bigg.metabolite:CE6245
biggM:CE6245
QZWLKAYYUQXKSI-KBQILROESA-L 		S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
hmdb:HMDB0013056
QZWLKAYYUQXKSI-KBQILROESA-N 		S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
(5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid
(5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid
(5Z)-7-[(1S,2E)-5-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoate
(5Z)-7-[(1S,2E)-5-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoate
(5Z)-7-[(1S,2E)-5-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid
S-(11-Hydroxy-9-deoxy-delta9,12-PGD2)-glutathione
S-(11-OH-9-Deoxy-delta9,12-PGD2)-glutathione

hmdb:HMDB13056
biggM:M_CE6245 		secondary/obsolete/fantasy identifier