3-oxohexacosanoyl-CoA (Q27104802)

3-oxocerotoyl-CoA (English)

5 October 2016

chemical formula

C₄₇H₈₄N₇O₁₈P₃S

1 reference

3-oxocerotoyl-CoA (English)

5 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)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

1 reference

3-oxocerotoyl-CoA (English)

5 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)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

1 reference

Recon 2.2: from reconstruction to model of human metabolism

3-oxocerotoyl-CoA (English)

5 October 2016

2 references

stated in

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1

1 reference

3-oxocerotoyl-CoA (English)

VOMUIFOBQMYJPJ-CPIGOPAHSA-N

5 October 2016

InChIKey

2 references

3-oxocerotoyl-CoA (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-oxohexacosanoyl-CoA (English)

5 October 2016

1 reference

3-oxocerotoyl-CoA (English)

5 October 2016

ChEBI ID

52977

mapping relation type

1 reference

Human Metabolome Database ID

3-oxohexacosanoyl-CoA (English)

5 October 2016

1 reference

1 reference

HMDB0060241

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

VOMUIFOBQMYJPJ-CPIGOPAHSA-N

1 reference

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