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4-hydroxyestrone-2-S-glutathione

PropertiesImage
MNX_IDMNXM37530 Image of MNXM37530
referencebiggM:CE5244
formulaC28H36N3O9S
global charge-1
mol weight590.675
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@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C(O)C(O)=C4CCC3C1CCC2=O
MNX internals
InChI (mnx)InChI=1/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)/t13?,14?,17?,18-,19-,28+/m1/s1 Image of MNXM37530
SMILES (mnx)[CH3:1][C@:28]12[CH2:9][CH2:8][CH:13]3[CH:14]([CH2:2][CH2:3][C:15]4=[C:24]([OH:36])[C:25]([OH:37])=[C:20]([S:41][CH2:12][C@H:19]([C:26](=[N:30][CH2:11][C:23](=[O:34])[OH:35])[OH:38])[N:31]=[C:22]([CH2:7][CH2:5][C@H:18]([C:27](=[O:39])[OH:40])[NH2:29])[OH:33])[CH:10]=[C:16]34)[CH:17]1[CH2:4][CH2:6][C:21]2=[O:32]
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

bigg.metabolite:CE5244
biggM:CE5244
vmhM:CE5244
vmhmetabolite:CE5244
UKCFCQKNUGHMIT-GEAYSQNSSA-M 		4-hydroxyestrone-2-S-glutathione
hmdb:HMDB0012780
UKCFCQKNUGHMIT-GEAYSQNSSA-N 		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[8.7.0.0^{2,7}.0^{11,15}]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[8.7.0.0^{2,7}.0^{11,15}]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
vmhM:M_CE5244 		secondary/obsolete/fantasy identifier