(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA (Q27146132)

CHEBI:76568 (English)

8 October 2016

chemical formula

C₅₅H₉₄N₇O₁₈P₃S

1 reference

CHEBI:76568 (English)

8 October 2016

canonical SMILES

CCCCCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCC(CC(=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

CHEBI:76568 (English)

8 October 2016

isomeric SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@H](CC(=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

CHEBI:76568 (English)

InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1

8 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

FHKKUUCZVAKCBE-QQFDMKDCSA-N

2 references

CHEBI:76568 (English)

8 October 2016

stated in

ChEBI release 2020-09-01

1 reference

S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~- (English)

8 October 2016

1 reference