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Depiction
Upstream Precursor
ILSPFIPSQSFPCN-UHFFFAOYSA-N
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] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
RGJOEKWQDUBAIZ-DRCCLKDXSA-N
C21H36N7O16P3S
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=N…
Depth 1
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
IBMVPYJAZVXPGR-UHFFFAOYSA-N
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
ZSLZBFCDCINBPY-UHFFFAOYSA-N
Phenolphthaleindibutyrate
CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
KDTSHFARGAKYJN-UHFFFAOYSA-N
3'-Dephosphocoenzyme A, Free acid
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)…
Depth 1
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
LTYOQGRJFJAKNA-UHFFFAOYSA-N
1-(5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicosan-21-oic acid (non-preferred name)
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
VBRFUQMZJSHWRA-UHFFFAOYSA-N
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
OJFDKHTZOUZBOS-UHFFFAOYSA-N
3-oxobutanoyl-CoA
CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
JWEURPSXWODARI-UHFFFAOYSA-N
CC(C)(COP(=O)(O)OP(=O)(O)OCC(C(C(C(=O)O)O)OP(=O)(O)O)O)C(C(=O…
Depth 2
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depiction
Upstream Precursor
IELALJQMIQXCLK-UHFFFAOYSA-N
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c(ncnc32)NO)O)OP(…
Depth 1
Depiction
Product
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

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Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 3
Depiction
Downstream Successor
AEMRFAOFKBGASW-UHFFFAOYSA-N
Glycolic Acid
C(=O)(CO)O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 2
Depiction
Downstream Successor
WGCNASOHLSPBMP-UHFFFAOYSA-N
Glycolaldehyde
C(C=O)O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 3
Depiction
Downstream Successor
DHMQDGOQFOQNFH-UHFFFAOYSA-N
Glycine
C(CN)(O)=O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 2
Depiction
Downstream Successor
LYIIBVSRGJSHAV-UHFFFAOYSA-N
Aminoacetaldehyde
NCC=O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 2
Depiction
Downstream Successor
ALRHLSYJTWAHJZ-UHFFFAOYSA-N
3-Hydroxypropionic acid
C(CCO)(=O)O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 3
Depiction
Downstream Successor
OAKURXIZZOAYBC-UHFFFAOYSA-N
3-Oxopropanoic acid
OC(=O)CC=O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 2
Depiction
Downstream Successor
UCMIRNVEIXFBKS-UHFFFAOYSA-N
Beta-Alanine
NCCC(O)=O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 3
Depiction
Downstream Successor
OFZFFIDUIUEPIB-UHFFFAOYSA-N
Malonamaldehyde
C(C=O)C(N)=O
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 1
Depiction
Downstream Successor
DGVVWUTYPXICAM-UHFFFAOYSA-N
2-Mercaptoethanol
OCCS
Depiction
Precursor
UQURMDBHCKDEJS-UHFFFAOYSA-N
[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Depth 3
Depiction
Downstream Successor
CWERGRDVMFNCDR-UHFFFAOYSA-N
Thioglycolic Acid
SCC(O)=O

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