2,3-dehydrobehenoyl-CoA (Q27158760)

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)

9 October 2016

chemical formula

C₄₃H₇₆N₇O₁₇P₃S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(CCN=C(C(C(C)(C)COP(O)(=O)OP(O)(=O)OCC1(C(C(C(N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])(O)[H])O)O

1 reference

2,3-dehydrobehenoyl-CoA (English)

9 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(CCN=C([C@@](C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([C@]([C@]([C@](N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])(O)[H])O)O

1 reference

https://reactome.org/PathwayBrowser/#/R-HSA-1430728&DTAB=MT

2,3-dehydrobehenoyl-CoA (English)

9 October 2016

1 reference

Identifiers

InChI

InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1

1 reference

2,3-dehydrobehenoyl-CoA (English)

KRTIFNFQCJTGMV-GNSUAQHMSA-N

9 October 2016

InChIKey

2 references

2,3-dehydrobehenoyl-CoA (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference