input word = C00042938

Metabolite InformationStructural formula
Name Sarasinoside A3
Formula C62H98N2O26
Mw 1286.64078132
CAS RN 116237-57-1
C_ID C00042938 ,
InChIKey AOMOZIFWBLYOLJ-UHFFFAOYNA-N
InChICode InChI=1S/C62H98N2O26/c1-25(2)18-29(70)19-26(3)31-11-12-32-30-10-13-39-60(6,7)40(15-17-62(39,9)33(30)14-16-61(31,32)8)88-59-53(47(75)38(24-82-59)87-55-41(63-27(4)68)48(76)43(71)34(20-65)83-55)89-56-42(64-28(5)69)49(77)46(74)37(86-56)23-81-58-54(51(79)45(73)36(22-67)85-58)90-57-52(80)50(78)44(72)35(21-66)84-57/h12,18,26,31,34-59,65-67,71-80H,10-11,13-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,31-,34-,35-,36-,37+,38+,39-,40-,41+,42-,43-,44+,45-,46+,47+,48-,49+,50-,51-,52+,53-,54-,55+,56+,57-,58-,59+,61+,62-/m1/s1
SMILES C1C2=C(C3=CC[C@@H]([C@@]3(C1)C)[C@@H](CC(=O)C=C(C)C)C)CC[C@H]1[C@@]2(CC[C@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O)O)CO)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Arg Cholesterol
Organism
Kingdom Family Species Reference
--Melophlus isis Ref.
--Melophlus sarassinorum Ref.
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