input word = C00030217

Metabolite InformationStructural formula
Name Esculeoside B
Formula C56H93NO28
Mw 1227.5884114
CAS RN 719294-52-7
C_ID C00030217 ,
InChIKey VEGRZKJXOJWSKN-RUOXMWOSNA-N
InChICode InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54-,55-,56+/m0/s1
SMILES [C@@H]12[C@@]3([C@@H](C[C@@H]1O[C@]1([C@H]([C@H]2C)NC[C@H](C1)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)[C@H]1[C@H](CC3)[C@@]2([C@@H](CC1)C[C@H](CC2)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)CO)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Arg Cholesterol
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeLycopersicon esculentum Ref.
PlantaeSolanaceaeSolanum lycopersicum Italian San Marzano Ref.
PlantaeSolanaceaeSolanum lycopersicum var.cerasiforme (DUNAL) ALEF. Ref.
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