Search MNXref
 Feedback

4-Hydroxy-17beta-estradiol-2-S-glutathione

PropertiesImage
MNX_IDMNXM151160 Image of MNXM151160
referencechebi:193919
formulaC28H39N3O9S
global charge0
mol weight593.699
InChIKeyARFSXJIGVSWGDY-AGFNSGRBSA-N
InChIInChI=1S/C28H39N3O9S/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/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1
SMILESC[C@]12CC[C@H]3C4=C(CC[C@@H]3[C@H]1CC[C@@H]2O)C(O)=C(O)C(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)=C4
MNX internals
InChI (mnx)InChI=1/C28H39N3O9S/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/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1 Image of MNXM151160
SMILES (mnx)[CH3:1][C@:28]12[CH2:9][CH2:8][C@@H:13]3[C@H: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)[C@H:17]1[CH2:4][CH2:6][C@@H:21]2[OH: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

CHEBI:193919
chebi:193919
ARFSXJIGVSWGDY-AGFNSGRBSA-N 		4-Hydroxy-17beta-estradiol-2-S-glutathione
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[[(8S,9R,13S,14R,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulanyl]propan-2-yl]amino]-5-oxopentanoic acid
hmdb:HMDB0060139
ARFSXJIGVSWGDY-AGFNSGRBSA-N 		4-Hydroxy-17beta-estradiol-2-S-glutathione
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1R,10S,11R,14S,15S)-5,6,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1R,10S,11R,14S,15S)-5,6,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
4-Hydroxy-17b-estradiol-2-S-glutathione

bigg.metabolite:CE5243
biggM:CE5243
ARFSXJIGVSWGDY-AGFNSGRBSA-M 		4-hydroxy-17beta-estradiol-2-S-glutathione

hmdb:HMDB60139
biggM:M_CE5243 		secondary/obsolete/fantasy identifier