input word = C00044818

Metabolite InformationStructural formula
Name Intercedenside B
(-)-Intercedenside B
Formula C55H86O28S2
Mw 1258.47470363
CAS RN 588728-81-8
C_ID C00044818 ,
InChIKey BTKQPLUOMJSJAV-CHTGXZOKNA-N
InChICode InChI=1S/C55H86O28S2/c1-24(2)12-11-17-54(9)45-30(76-26(4)56)20-53(8)28-13-14-33-51(5,6)34(16-18-52(33,7)27(28)15-19-55(45,53)50(64)82-54)78-49-44(36(59)32(22-73-49)83-85(68,69)70)81-47-38(61)37(60)41(25(3)75-47)79-46-39(62)42(29(57)21-72-46)80-48-40(63)43(71-10)35(58)31(77-48)23-74-84(65,66)67/h12-13,25,27,29-49,57-63H,11,14-23H2,1-10H3,(H,65,66,67)(H,68,69,70)/t25-,27-,29-,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1COS(=O)(=O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O)[C@H]([C@@H](O[C@@H]1C)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)OS(=O)(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@H]2CC[C@@]23[C@]1(C[C@@H]([C@@H]2[C@@](OC3=O)(CCC=C(C)C)C)OC(=O)C)C)C)O)O)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Mensamria intercedens Lampert Ref.
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