input word = C00043896

Metabolite InformationStructural formula
Name Scabiosaponin B
(-)-Scabiosaponin B
Formula C69H112O34
Mw 1484.70350073
CAS RN 689257-56-5
C_ID C00043896 ,
InChIKey REHKXYHSPOHRPZ-UTLQWVJANA-N
InChICode InChI=1S/C69H112O34/c1-26-38(74)54(101-58-48(84)43(79)34(25-93-58)97-59-51(87)46(82)53(32(21-71)96-59)100-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-40(76)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-50(86)45(81)42(78)33(98-60)24-92-56-49(85)44(80)41(77)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,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-,59-,60-,61-,62-,66-,67+,68+,69-/m0/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](CO1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CO)O)O)O)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)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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