(Q27132816)

trans-2,3-dehydropristanoyl-CoA (English)

7 October 2016

chemical formula

C₄₀H₇₀N₇O₁₇P₃S

1 reference

trans-2,3-dehydropristanoyl-CoA (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

1 reference

trans-2,3-dehydropristanoyl-CoA (English)

7 October 2016

isomeric SMILES

CC(C)CCCC(C)CCCC(C)CC/C=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

Recon 2.2: from reconstruction to model of human metabolism

trans-2,3-dehydropristanoyl-CoA (English)

7 October 2016

1 reference

Identifiers

InChI

InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1

1 reference

trans-2,3-dehydropristanoyl-CoA (English)

WLOASZHRLIOYIA-TXRROMTDSA-N

7 October 2016

InChIKey

2 references

trans-2,3-dehydropristanoyl-CoA (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(E)-2,3-didehydropristanoyl-CoA (English)

7 October 2016

1 reference

trans-2,3-dehydropristanoyl-CoA (English)

7 October 2016

ChEBI ID

63803

mapping relation type

1 reference

Human Metabolome Database ID

(E)-2,3-didehydropristanoyl-CoA (English)

7 October 2016

1 reference

HMDB0062535

1 reference

based on heuristic

inferred from InChIKey

1 reference

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