PhytoHub: Showing entry for Avenacin A-1

Avenacin A-1

Identification

PhytoHub ID

PHUB000159

Name

Avenacin A-1

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

1094.255

Monoisotopic Mass

1093.545758697

Chemical Formula

C₅₅H₈₃NO₂₁

IUPAC Name

(2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10R,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-3,6b,10,12a,12b,14a-hexamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl 2-(methylamino)benzoate

InChI Key

SYXUBXTYGFJFEH-RJSXSPONNA-N

InChI Identifier

InChI=1/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/s2

SMILES

CNC1=CC=CC=C1C(=O)O[[email protected]]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[[email protected]](O[C@@H]6OC[[email protected]](O[C@@H]7O[[email protected]](CO)[C@@H](O)[[email protected]](O)[[email protected]]7O)[[email protected]](O)[[email protected]]6O[C@@H]6O[[email protected]](CO)[C@@H](O)[C@H](O)[[email protected]]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C[C@@]1(C)C=O

Structure