input word = C00030218

Metabolite InformationStructural formula
Name Esculeoside C
Formula C57H93NO29
Mw 1255.58332602
CAS RN 886225-73-6
C_ID C00030218 ,
InChIKey NSMPUPXEAVIWMS-DNRRISNGNA-N
InChICode InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3/t21-,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-,54-,55-,56-,57+/m0/s1
SMILES [C@@H]12[C@@]3([C@@H](C[C@@H]1O[C@]1(C(=NC[C@H](C1)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@]2(O)C)OC)[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 var. cerasiforme Ref.
PlantaeSolanaceaeSolanum lycopersicum var.cerasiforme (DUNAL) ALEF. Ref.
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