input word = C00030863

Metabolite InformationStructural formula
Name Notoginsenoside S
(-)-Notoginsenoside S
Formula C63H106O30
Mw 1342.67689205
CAS RN 575446-95-6
C_ID C00030863 ,
InChIKey AZIGQTILUNTIQH-IZFBJKSWNA-N
InChICode InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,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-,60-,61+,62+,63-/m0/s1
SMILES CC(C)=CCC[C@](C)(OC1O[C@H](CO[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePanax ginseng Ref.
PlantaeAraliaceaePanax notoginseng Ref.
PlantaeAraliaceaePanax pseudo-ginseng var.notoginseng Ref.
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OrganismPanax notoginseng
ReferenceWang,J.Nat.Med.,60,(2006),97