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Substance Name: Phocaecholic acid
RN: 105369-89-9
InChIKey: SLDVWYDDPPFGHK-WEZRZJDESA-N

Molecular Formula

  • C24-H40-O5

Molecular Weight

  • 408.575
 
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Names and Synonyms

Name of Substance

  • Phocaecholic acid

Systematic Name

  • Cholan-24-oic acid, 3,7,23-trihydroxy-, (3alpha,5beta,7alpha,23R)-

Registry Numbers

CAS Registry Number

  • 105369-89-9

System Generated Number

  • 0105369899

Structure Descriptors

InChI

1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1

InChIKey

SLDVWYDDPPFGHK-WEZRZJDESA-N

Smiles

C[C@H](C[C@H](C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C