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2-oxepin-2(3H)-ylideneacetyl-CoA

MNXM2851 is deprecated and here replaced by MNXM733464
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM733464

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	2

formula

C₂₉H₃₈N₇O₁₈P₃S

charge

-4

mass

897.12288

reference

chebi:63252

InChIKey

ZQZCWPBSHHYCMM-BETJHJQZSA-J

InChI

InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/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)/C=C1/CC=CC=CO1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63252 chebi:63252	2-oxepin-2(3H)-ylideneacetyl-CoA 2-oxepin-2(3H)-ylideneacetyl-CoA tetraanion 2-oxepin-2(3H)-ylideneacetyl-CoA(4-) oxepin-CoA tetraanion oxepin-CoA(4-)
kegg.compound:C19975 keggC:C19975	2-Oxepin-2(3H)-ylideneacetyl-CoA
CHEBI:63251 chebi:63251	2-oxepin-2(3H)-ylideneacetyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[oxepin-2(3H)-ylideneacetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} oxepin-CoA
keggC:M_C19975	secondary/obsolete/fantasy identifier