input word = C00038494

Metabolite InformationStructural formula
Name Ardisiacrispin B
Formula C53H86O22
Mw 1074.56107443
CAS RN 112766-96-8
C_ID C00038494 ,
InChIKey ZDIHSHLFPFGAGP-SHJUDDDGNA-N
InChICode InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49+,50+,51-,52+,53-/m0/s1
SMILES C1[C@@H]2[C@]3(CC[C@]1(C)C=O)[C@@H](C[C@@]1([C@@]2(CC[C@H]2[C@]1(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)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C)C)OC3)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrsinaceaeArdisia japonica Ref.
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