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2-hydroxyestrone-4-s-glutathione

PropertiesImage
MNX_IDMNXM35159 Image of MNXM35159
referencechebi:185105
formulaC28H37N3O9S
global charge0
mol weight591.683
InChIKeyZKSQMGPMDHYFMB-GEAYSQNSSA-N
InChIInChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1
SMILESC[C@]12CCC3C4=C(CCC3C1CCC2=O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O)=C4
MNX internals
InChI (mnx)InChI=1/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1 Image of MNXM35159
SMILES (mnx)[CH3:1][C@:28]12[CH2:9][CH2:8][CH:13]3[CH:14]([CH2:2][CH2:3][C:15]4=[C:25]([S:41][CH2:12][C@H:19]([C:26](=[N:30][CH2:11][C:23](=[O:35])[OH:36])[OH:38])[N:31]=[C:22]([CH2:7][CH2:5][C@H:18]([C:27](=[O:39])[OH:40])[NH2:29])[OH:34])[C:24]([OH:37])=[C:20]([OH:32])[CH:10]=[C:16]34)[CH:17]1[CH2:4][CH2:6][C:21]2=[O:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:185105
chebi:185105
ZKSQMGPMDHYFMB-GEAYSQNSSA-N 		2-hydroxyestrone-4-s-glutathione
(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[(13S)-2,3-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]sulanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
hmdb:HMDB0012624
ZKSQMGPMDHYFMB-GEAYSQNSSA-N 		2-Hydroxyestrone-4-S-glutathione
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-6-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-6-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-6-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
2,3-Dihydroxy-1,3,5[10]-estratriene-17-one-4-S-glutathione

bigg.metabolite:CE5240
biggM:CE5240
vmhM:CE5240
vmhmetabolite:CE5240
ZKSQMGPMDHYFMB-GEAYSQNSSA-M 		2-hydroxyestrone-4-S-glutathione

hmdb:HMDB12624
biggM:M_CE5240
vmhM:M_CE5240 		secondary/obsolete/fantasy identifier