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Substance Name: Pyrenedodecanoyl-coenzyme A
RN: 93255-33-5
InChIKey: BPNVONKYJJXBQT-UHFFFAOYSA-N

Molecular Formula

  • C49-H66-N7-O17-P3-S

Molecular Weight

  • 1150.08
 
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Names and Synonyms

Name of Substance

  • Pyrenedodecanoyl-coenzyme A

Synonyms

  • Coenzyme A, pyrenedodecanoyl-
  • PDCoA
  • Pyrenedodecanoyl-coa

Systematic Name

  • Coenzyme A, S-1-pyrenedodecanoate

Registry Numbers

CAS Registry Number

  • 93255-33-5

System Generated Number

  • 0093255335

Structure Descriptors

InChI

1S/C49H66N7O17P3S/c1-49(2,28-70-76(67,68)73-75(65,66)69-27-36-43(72-74(62,63)64)42(59)48(71-36)56-30-55-41-45(50)53-29-54-46(41)56)44(60)47(61)52-24-23-37(57)51-25-26-77-38(58)16-11-9-7-5-3-4-6-8-10-13-31-17-18-34-20-19-32-14-12-15-33-21-22-35(31)40(34)39(32)33/h12,14-15,17-22,29-30,36,42-44,48,59-60H,3-11,13,16,23-28H2,1-2H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)

InChIKey

BPNVONKYJJXBQT-UHFFFAOYSA-N

Smiles

n1([C@@H]2[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O[P@@](=O)(OCC([C@@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCc3c4ccc5cccc6c5c4c(cc6)cc3)=O)=O)O)(C)C)O)O)O2)OP(=O)(O)O)O)cnc2c1ncnc2N