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Substance Name: Aurantinin B
RN: 97707-52-3
InChIKey: MPPYMLNQFAPEHU-YVJDAUHESA-N

Note

  • Isolated from Bacillus aurantinus.

Molecular Weight

  • 780.946
 
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Names and Synonyms

Name of Substance

  • Aurantinin B

Systematic Name

  • 7,9,11-Dodecatrienoic acid, 12-(1-((6-deoxy-beta-D-ribo-hexopyranos-3-ulos-1-yl)oxy)-2,3,4,4a,4b,5,7,9,10,11,12,14a-dodecahydro-10-hydroxy-2,8,11,13-tetramethyl-5,7-dioxo-1H-benzo(6,7)cyclohepta(1,2-c)cyclopent(e)oxocin-12-yl)-3-hydroxy-2,5,7-trimethyl-

Registry Numbers

CAS Registry Number

  • 97707-52-3

System Generated Number

  • 0097707523

Structure Descriptors

InChI

1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-

InChIKey

MPPYMLNQFAPEHU-YVJDAUHESA-N

Smiles

C1C[C@@H]2[C@@H](C=C([C@@H](C=3[C@@H]2C(OC(C(C)=C2C3[C@@H]([C@@H](C2)O)C)=O)=O)\C=C\C=C\C=C(\C[C@@H](C[C@@H](O)[C@@H](C)C(=O)O)C)C)C)[C@@H]([C@@H]1C)O[C@@H]1[C@@H](C([C@@H]([C@@H](O1)C)O)=O)O