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

Properties

Image

Occurences in reactions

MNX_ID

MNXM730921

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₂₈H₄₂N₇O₁₉P₃S

charge

mass

905.1469

reference

chebi:49178

InChIKey

FZYRZXMIVBMRTC-JKRHTJORSA-N

InChI

InChI=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

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:49178 chebi:49178	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	2,3-Dihydro-2,3-dihydroxybenzoyl-CoA
CHEBI:58785 chebi:58785	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}