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4-hydroxyestrone-2-S-glutathione

PropertiesImageOccurences in reactions
MNX_IDMNXM37530Image of MNXM37530
#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 4
formulaC28H36N3O9S
charge-1
mass590.21777
referencebiggM:CE5244
InChIKeyUKCFCQKNUGHMIT-GEAYSQNSSA-M
InChIInChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/p-1/t13?,14?,17?,18-,19-,28+/m1/s1
SMILESC[C@]12CCC3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CCC3C1CCC2=O
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 Deprecated MNXref IDs graph
Similar chemical compounds in external resources
IdentifierDescription
bigg.metabolite:CE5244
biggM:CE5244 		4-hydroxyestrone-2-S-glutathione
hmdb:HMDB0012780 4-Hydroxyestrone-2-S-glutathione
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
3,4-Dihydroxy-1,3,5[10]-estratriene-17-one-2-S-glutathione
hmdb:HMDB12780
biggM:M_CE5244 		secondary/obsolete/fantasy identifier