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17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide

MNXM165542 is deprecated and here replaced by MNXM730919
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM730919 Image of MNXM730919
referencechebi:182943
formulaC32H45NO13
global charge0
mol weight651.706
InChIKeyBHYDXVJSMVVTCR-NQRZIZCBSA-N
InChIInChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17?,18?,19?,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32?/m1/s1
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2CCC3C4CCC5=C(C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)=C5)C4CCC32C)O[C@H](CO)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17?,18?,19?,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32?/m1/s1 Image of MNXM730919
SMILES (mnx)[CH3:1][C:13](=[N:33][C@@H:22]1[C@@H:24]([OH:37])[C@H:23]([OH:36])[C@@H:20]([CH2:12][OH:34])[O:44][C@H:30]1[O:45][C@@H:21]1[CH2:8][CH2:7][CH:19]2[CH:18]3[CH2:5][CH2:3][C:14]4=[CH:11][C:15]([O:43][C@H:31]5[C@H:27]([OH:40])[C@@H:25]([OH:38])[C@H:26]([OH:39])[C@@H:28]([C:29](=[O:41])[OH:42])[O:46]5)=[CH:4][CH:6]=[C:16]4[CH:17]3[CH2:9][CH2:10][C:32]21[CH3:2])[OH:35]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:182943
chebi:182943
BHYDXVJSMVVTCR-NQRZIZCBSA-N 		17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide
(2S,3S,4S,5R,6S)-6-[[(17R)-17-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

kegg.compound:C04806
keggC:C04806
BHYDXVJSMVVTCR-NQRZIZCBSA-N 		17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside

keggC:M_C04806 		secondary/obsolete/fantasy identifier