input word = C00042591

Metabolite InformationStructural formula
Name Holothurin B
(-)-Holothurin B
Formula C41H64O17S
Mw 860.38642135
CAS RN 11052-32-7
C_ID C00042591 ,
InChIKey HZPAESJKKJRHHK-UHFFFAOYNA-N
InChICode InChI=1S/C41H64O17S/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51)/t19-,20-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31-,32+,33+,37-,38-,39-,40+,41-/m1/s1
SMILES CC1OC(OC2C(OC3CCC4(C)C5=CC(O)C67C(=O)OC(C)(C8CCC(C)(C)O8)C6(O)CCC7(C)C5CCC4C3(C)C)OCC(OS(=O)(=O)O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaHolothuriidaeHolothuria leucospilota Ref.
AnimaliaHolothuriidaeHolothuria lubrica Ref.
AnimaliaHolothuriidaeHolothuria polii Ref.
AnimaliaHolothuriidaeHolothuria tubulosa Ref.
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