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(Q82214005)
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English
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioate
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
891.204023966
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₉H₄₈N₇O₁₇P₃S
0 references
canonical SMILES
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C=CCCCCC
0 references
found in taxon
Homo sapiens
1 reference
stated in
A community-driven global reconstruction of human metabolism.
Escherichia coli
1 reference
stated in
A comprehensive genome-scale reconstruction of Escherichia coli metabolism--2011.
Identifiers
InChI
InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)
0 references
InChIKey
CPSDNAXXKWVYIY-UHFFFAOYSA-N
0 references
CAS Registry Number
66060-79-5
0 references
PubChem CID
5118245
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
CPSDNAXXKWVYIY-UHFFFAOYSA-N
UniChem compound ID
31995290
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID30408510
1 reference
matched by identifier from
InChIKey
InChIKey
CPSDNAXXKWVYIY-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID40359362
0 references
Human Metabolome Database ID
HMDB0002992
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
CPSDNAXXKWVYIY-UHFFFAOYSA-N
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