4,8,12-trimethyltridecanoyl-CoA (Q27089478)

4,8,12-TMTD-CoA (English)

4 October 2016

chemical formula

C₃₇H₆₆N₇O₁₇P₃S

1 reference

4,8,12-TMTD-CoA (English)

4 October 2016

canonical SMILES

CC(C)CCCC(C)CCCC(C)CCC(=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

4,8,12-TMTD-CoA (English)

4 October 2016

isomeric SMILES

CC(C)CCCC(C)CCCC(C)CCC(=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

4,8,12-TMTD-CoA (English)

4 October 2016

2 references

stated in

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1

1 reference

4,8,12-TMTD-CoA (English)

ZYUOZFCHODHLHG-LEJRVOBCSA-N

4 October 2016

InChIKey

2 references

4,8,12-TMTD-CoA (English)

4 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)

4 October 2016

1 reference