input word = C00050113

Metabolite InformationStructural formula
Name Hainaneoside A
Formula C61H95NO25
Mw 1241.6193176
CAS RN 156891-23-5
C_ID C00050113 ,
InChIKey YJJCNFGPLJPACN-UHFFFAOYNA-N
InChICode InChI=1S/C61H95NO25/c1-28-49(36(73-8)22-42(77-28)81-35-15-16-57(6)34(21-35)14-17-60(71)40(57)25-41(83-54(69)33-13-12-20-62-26-33)58(7)59(70,32(5)64)18-19-61(58,60)72)84-43-23-37(74-9)50(29(2)78-43)85-44-24-38(75-10)51(30(3)79-44)86-56-48(68)53(76-11)52(31(4)80-56)87-55-47(67)46(66)45(65)39(27-63)82-55/h12-14,17,20,26,28-32,34-53,55-56,63-68,70-72H,15-16,18-19,21-25,27H2,1-11H3/t28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53+,55+,56+,57-,58-,59+,60-,61+/m0/s1
SMILES n1cc(ccc1)C(=O)O[C@H]1C[C@@H]2[C@]([C@@]3([C@@]1([C@](CC3)(O)[C@@H](C)O)C)O)(C=C[C@H]1[C@@]2(CC[C@@H](C1)O[C@@H]1C[C@H]([C@@H]([C@@H](O1)C)O[C@@H]1C[C@@H]([C@@H]([C@@H](O1)C)O[C@@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)OC)O)OC)OC)OC)C)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His Cholesterol
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeMarsdenia hainanensis Ref.
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OrganismMarsdenia hainanensis
ReferenceMa,J.Nat.Prod.,60,(1997),134