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Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks
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3(S),12(R)-dihydroxy-5-oxo-eicosa-8E,10E,14Z-trienoyl-CoA
Properties
Image
Occurences in reactions
MNX_ID
MNXM162895
#reac
in my sandbox
0
in MNXref (generic)
2
in models (compartimentalized)
5
formula
C
41
H
62
N
7
O
20
P
3
S
charge
-4
mass
1097.30051
reference
biggM:CE5344
InChIKey
MTOULHSNAKRXGD-YCGRRFPFSA-J
InChI
InChI=1S/C41H66N7O20P3S/c1-4-5-6-7-8-11-14-27(49)15-12-9-10-13-16-28(50)21-29(51)22-32(53)72-20-19-43-31(52)17-18-44-39(56)36(55)41(2,3)24-65-71(62,63)68-70(60,61)64-23-30-35(67-69(57,58)59)34(54)40(66-30)48-26-47-33-37(42)45-25-46-38(33)48/h8-12,15,25-27,29-30,34-36,40,49,51,54-55H,4-7,13-14,16-24H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-4/t27-,29+,30+,34-,35-,36?,40+/m1/s1
SMILES
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(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-]
Parent-child relations graph
Deprecated MNXref IDs graph
Similar chemical compounds in external resources
Identifier
Description
bigg.metabolite:CE5344
biggM:CE5344
3(S),12(R)-dihydroxy-5-oxo-eicosa-8E,10E,14Z-trienoyl-CoA
biggM:M_CE5344
secondary/obsolete/fantasy identifier