input word = C00043901

Metabolite InformationStructural formula
Name Scabiosaponin H
(-)-Scabiosaponin H
Formula C65H106O32
Mw 1398.66672129
CAS RN 689257-68-9
C_ID C00043901 ,
InChIKey JLCCCJIGHPZGMX-UFADCRODNA-N
InChICode InChI=1S/C65H106O32/c1-24-11-16-65(59(84)97-56-46(81)42(77)39(74)31(92-56)23-87-53-44(79)40(75)37(72)28(19-66)89-53)18-17-62(6)26(52(65)64(24,8)85)9-10-33-61(5)14-13-34(60(3,4)32(61)12-15-63(33,62)7)93-58-51(36(71)27(69)22-86-58)96-57-48(83)50(35(70)25(2)88-57)95-55-47(82)43(78)49(30(21-68)91-55)94-54-45(80)41(76)38(73)29(20-67)90-54/h9,24-25,27-58,66-83,85H,10-23H2,1-8H3/t24-,25+,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+,57+,58+,61+,62-,63-,64-,65+/m1/s1
SMILES C1[C@]2([C@H](C([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@]([C@@H](CC1)C)(C)O)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDipsacaceae/Diervillaceae/Linnaeaceae/ValerianaceaeScabiosa tschiliensis Ref.
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