(Q27159310)

inferred from SMILES

mass

903.2062182856398 dalton

1 reference

inferred from isomeric SMILES

stereoisomer of

(2R)-2,6-dimethylheptanoyl-CoA(4-)

1 reference

inferred from InChI

chemical formula

C₃₀H₄₈N₇O₁₇P₃S⁴⁻

1 reference

inferred from SMILES

canonical SMILES

CC(C)CCCC(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

(2S,6)-dimethylheptanoyl-CoA (English)

9 October 2016

isomeric SMILES

C[C@@H](CCCC(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

(2S,6)-dimethylheptanoyl-CoA (English)

InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18-,19+,22+,23+,24-,28+/m0/s1

9 October 2016

Identifiers

InChI

1 reference

(2S,6)-dimethylheptanoyl-CoA (English)

GPXWBKWDXPBLKS-WDMCVEARSA-J

9 October 2016

InChIKey

2 references

(2S,6)-dimethylheptanoyl-CoA (English)

9 October 2016

stated in

ChEBI release 2020-09-01

2 references

(2S,6)-dimethylheptanoyl-CoA (English)

matched by identifier from

9 October 2016

InChIKey

GPXWBKWDXPBLKS-WDMCVEARSA-J

ChEBI ID

86983

mapping relation type

2 references

(2S)-2,6-dimethylheptanoyl-CoA(4-) (English)