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Substance Name: Acetoacetyl coa
RN: 1420-36-6
InChIKey: OJFDKHTZOUZBOS-CITAKDKDSA-N

Molecular Formula

  • C25-H40-N7-O18-P3-S

Molecular Weight

  • 851.61
 
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Names and Synonyms

Name of Substance

  • Acetoacetyl coa

Synonym

  • EINECS 215-815-9

Systematic Name

  • S-Acetoacetylcoenzyme A

Registry Numbers

CAS Registry Number

  • 1420-36-6

System Generated Number

  • 0001420366

Structure Descriptors

InChI

1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1

InChIKey

OJFDKHTZOUZBOS-CITAKDKDSA-N

Smiles

N(C(CCNC(=O)[C@H](O)C(CO[P@@](=O)(O)O[P@@](OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c(N)ncnc12)(=O)O)(C)C)=O)CCSC(=O)CC(C)=O