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2,3-dihydroxy-2,3-dihydrobenzoyl-CoA

MNXM2463 is deprecated and here replaced by MNXM730921
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM730921 Image of MNXM730921
referencechebi:49178
formulaC28H42N7O19P3S
global charge0
mol weight905.663
InChIKeyFZYRZXMIVBMRTC-JKRHTJORSA-N
InChIInChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O
MNX internals
InChI (mnx)InChI=1/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1 Image of MNXM730921
SMILES (mnx)[CH3:1][C:28]([CH3:2])([CH2:11][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:10][C@@H:16]1[C@@H:21]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:20]([OH:39])[C@H:26]([N:35]2[CH:13]=[N:34][C:18]3=[C:23]([NH2:29])[N:32]=[CH:12][N:33]=[C:24]32)[O:52]1)[C@H:22]([C:25](=[N:31][CH2:7][CH2:6][C:17](=[N:30][CH2:8][CH2:9][S:58][C:27]([C:14]1=[CH:4][CH:3]=[CH:5][CH:15]([OH:36])[CH:19]1[OH:38])=[O:42])[OH:37])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:49178
chebi:49178
FZYRZXMIVBMRTC-JKRHTJORSA-N 		2,3-dihydroxy-2,3-dihydrobenzoyl-CoA
2,3-dihydro-2,3-dihydroxybenzoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

sabiork.compound:28075
sabiorkM:28075
FZYRZXMIVBMRTC-JKRHTJORSA-N 		2,3-Dihydro-2,3-dihydroxybenzoyl-CoA

CHEBI:58785
chebi:58785
FZYRZXMIVBMRTC-JKRHTJORSA-J 		2,3-dihydroxy-2,3-dihydrobenzoyl-CoA
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA tetraanion
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-)
2,3-dihydroxy-2,3-dihydrobenzoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}