(Q27132911)

3-hydroxypristanoyl-coenzyme A (English)

7 October 2016

chemical formula

C₄₀H₇₂N₇O₁₈P₃S

1 reference

3-hydroxypristanoyl-coenzyme A (English)

7 October 2016

canonical SMILES

CC(C)CCCC(C)CCCC(C)CCC(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)O

1 reference

3-hydroxypristanoyl-coenzyme A (English)

7 October 2016

isomeric SMILES

CC(C)CCCC(C)CCCC(C)CCC(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)O

1 reference

3-hydroxypristanoyl-coenzyme A (English)

InChI=1S/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1

7 October 2016

Identifiers

InChI

1 reference

3-hydroxypristanoyl-coenzyme A (English)

OQWHTSXXBMVROE-VDRJVRINSA-N

7 October 2016

InChIKey

2 references

3-hydroxypristanoyl-coenzyme A (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-hydroxypristanoyl-CoA (English)

7 October 2016

1 reference

3-hydroxypristanoyl-coenzyme A (English)

7 October 2016

ChEBI ID

63914

mapping relation type

1 reference

Human Metabolome Database ID

3-hydroxypristanoyl-CoA (English)

7 October 2016

1 reference

HMDB0062353

1 reference

based on heuristic

inferred from InChIKey

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download