CHEBI:81019 - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

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ChEBI Name (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
ChEBI ID CHEBI:81019
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C48H80N7O19P3S
Net Charge 0
Average Mass 1184.17100
Monoisotopic Mass 1183.44426
InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1
InChIKey SBYLHTNKEWSLBA-MTRSIWAXSA-N
SMILES C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEBI Ontology
Outgoing (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA (CHEBI:81019) is a organic molecule (CHEBI:72695)
Manual Xref Database
C17346 KEGG COMPOUND
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