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Substance Name: Siomycin A
RN: 12656-09-6
UNII: AJY431WN1J
InChIKey: AKFVOKPQHFBYCA-KJULAZMPSA-N

Note

  • See also records for siomycin & siomycin D1.

Molecular Formula

  • C71-H81-N19-O18-S5

Molecular Weight

  • 1648.8659
 
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Names and Synonyms

Name of Substance

  • Siomycin A

Synonyms

  • 1-Valine-2-(2,3-didehydroalanine)thiostrepton
  • NSC 285116
  • Siomycin A
  • Thiostrepton, 1-Valine-2-(2,3-didehydroalanine)-
  • UNII-AJY431WN1J

Systematic Name

  • Siomycin A

Registry Numbers

CAS Registry Number

  • 12656-09-6

FDA UNII

  • AJY431WN1J

System Generated Number

  • 0012656096

Structure Descriptors

InChI

1S/C71H81N19O18S5/c1-14-37-64-83-44(22-109-64)61(103)89-52(70(13,107)34(12)93)67-85-43(23-112-67)59(101)88-48-33(11)108-68(106)40-19-36(31(9)91)35-15-16-38(50(94)49(35)79-40)78-46(25(2)3)62(104)77-29(7)56(98)74-27(5)55(97)75-30(8)57(99)90-71(69-86-45(24-113-69)60(102)87-47(32(10)92)63(105)81-37)18-17-39(80-51(71)41-20-111-66(48)82-41)65-84-42(21-110-65)58(100)76-28(6)54(96)73-26(4)53(72)95/h14-16,19-21,23-25,30-34,38,44,46-48,50-52,78,91-94,107H,4-7,17-18,22H2,1-3,8-13H3,(H2,72,95)(H,73,96)(H,74,98)(H,75,97)(H,76,100)(H,77,104)(H,81,105)(H,87,102)(H,88,101)(H,89,103)(H,90,99)/b37-14-/t30-,31-,32+,33+,34+,38+,44+,46-,47-,48-,50-,51+,52+,70+,71+/m0/s1

InChIKey

AKFVOKPQHFBYCA-KJULAZMPSA-N

Smiles

C\C=C\1/NC(=O)[C@@H](NC(=O)c2csc(n2)[C@@]34CCC(=N[C@@H]3c5csc(n5)[C@@H](NC(=O)c6csc(n6)[C@@H](NC(=O)[C@H]7CSC1=N7)[C@](C)(O)[C@@H](C)O)[C@@H](C)OC(=O)c8cc([C@H](C)O)c9C=C[C@@H](N[C@@H](C(C)C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N4)[C@H](O)c9n8)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)[C@@H](C)O