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Substance Name: Circulin B
RN: 20905-50-4
UNII: 3OBV7A2JKJ
InChIKey: DRHFCEIZVVAMEH-LKUIRFIBSA-N

Molecular Formula

  • C52-H98-N16-O13

Molecular Weight

  • 1155.45
 
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Names and Synonyms

Name of Substance

  • Circulin B

Synonym

  • UNII-3OBV7A2JKJ

Systematic Name

  • Circulin B

Registry Numbers

CAS Registry Number

  • 20905-50-4

FDA UNII

  • 3OBV7A2JKJ

System Generated Number

  • 0020905504

Structure Descriptors

InChI

1S/C52H98N16O13/c1-9-29(6)40-51(80)63-34(16-22-55)43(72)61-36(18-24-57)48(77)67-41(30(7)69)50(79)58-25-19-37(46(75)60-33(15-21-54)45(74)65-38(26-28(4)5)49(78)66-40)62-44(73)35(17-23-56)64-52(81)42(31(8)70)68-47(76)32(14-20-53)59-39(71)13-11-10-12-27(2)3/h27-38,40-42,69-70H,9-26,53-57H2,1-8H3,(H,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,80)(H,64,81)(H,65,74)(H,66,78)(H,67,77)(H,68,76)/t29-,30+,31+,32-,33-,34-,35?,36+,37-,38-,40?,41?,42?/m0/s1

InChIKey

DRHFCEIZVVAMEH-LKUIRFIBSA-N

Smiles

N1[C@@H](CCN)C(N[C@H](C(N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCN)C(N[C@H](CCN)C(=O)N[C@@H]([C@H](O)C)C(=O)NCC[C@@H](C1=O)NC([C@@H](NC([C@@H](NC([C@H](CCN)NC(=O)CCCCC(C)C)=O)[C@@H](C)O)=O)CCN)=O)=O)=O)CC(C)C)=O