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18E-20-oxo-20-CoA-LTE4

MNXM33780 is deprecated and here replaced by MNXM734422
!!! Alternative mappings exist !!!
PropertiesImageOccurences in reactions
MNX_IDMNXM734422Image of MNXM734422
#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
formulaC44H62N8O22P3S2
charge-5
mass1211.26604
referencebiggM:CE6191
InChIKeyKBFUWUDFICVJDA-LPQCEFMUSA-I
InChIInChI=1S/C44H67N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12-13,16,18,26-31,36-38,42,53,58-59H,3,9,11,14-15,17,19-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)/p-5/b6-4-,7-5-,10-8?,16-12?,18-13+/t28-,29+,30-,31-,36+,37+,38?,42-/m1/s1
SMILESCC(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(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC/C=C\C/C=C\C=CC=C[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]
Parent-child relations graph
 Deprecated MNXref IDs graph
Similar chemical compounds in external resources
IdentifierDescription
bigg.metabolite:CE6191
biggM:CE6191 		18E-20-oxo-20-CoA-LTE4
biggM:M_CE6191 secondary/obsolete/fantasy identifier