CHEBI:80454 - 3-Hydroxy-OPC6-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-Hydroxy-OPC6-CoA
ChEBI ID CHEBI:80454
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C37H60N7O19P3S
Net Charge 0
Average Mass 1031.89400
Monoisotopic Mass 1031.28775
InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,23?,24-,26+,30+,31+,32?,36+/m0/s1
InChIKey OMDQVIUYDJAWHX-YILSYMQESA-N
SMILES CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
ChEBI Ontology
Outgoing 3-Hydroxy-OPC6-CoA (CHEBI:80454) is a polyol (CHEBI:26191)
Manual Xref Database
C16333 KEGG COMPOUND
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