(Q27159077)

3-keto-2-methylpalmitoyl-CoA (English)

9 October 2016

chemical formula

C₃₈H₆₆N₇O₁₈P₃S

1 reference

3-keto-2-methylpalmitoyl-CoA (English)

9 October 2016

canonical SMILES

CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

3-keto-2-methylpalmitoyl-CoA (English)

9 October 2016

isomeric SMILES

CCCCCCCCCCCCCC(=O)C(C)C(=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)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

3-keto-2-methylpalmitoyl-CoA (English)

InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,27-,30-,31-,32+,36-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

3-keto-2-methylpalmitoyl-CoA (English)

WUWKXNAGPVGNAF-PDKNGGRYSA-N

9 October 2016

InChIKey

2 references

3-keto-2-methylpalmitoyl-CoA (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-keto-2-methylpalmitoyl-CoA (English)

9 October 2016

ChEBI ID

86317

mapping relation type

1 reference