4767-16-2
OLEOYL COENZYME A, [OLEOYL-1-14C]
NameOLEOYL COENZYME A, [OLEOYL-1-14C]
FormulaC39 H68 N7 O17 P3 S
1Identification
【Name】
OLEOYL COENZYME A, [OLEOYL-1-14C]
【CAS】
【MDL】
MFCD00189940
【English Synonyms】
【Formula】
C39 H68 N7 O17 P3 S
【MolWeight】
1033.98
【Inchi】
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1/i30+2
【InChIKey】
InChIKey=XDUHQPOXLUAVEE-ZDRVVMPWSA-N
【SMILES】
CCCCCCCC/C=C\CCCCCCC[14C](=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
【MOL File】
OLEOYL COENZYME A, [….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:9
H bond acceptor:24
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
OLEOYL COENZYME A, [OLEOYL-1-14C].cml