input word = C00039022

Metabolite InformationStructural formula
Name Didemnaketal B
Formula C52H86O15
Mw 950.59667208
CAS RN 135257-48-6
C_ID C00039022 ,
InChIKey RZGINPAISLOLMH-ZLGOEAEJNA-N
InChICode InChI=1S/C52H86O15/c1-16-33(7)50(58)64-42(48(62-39(13)53)38(12)40(63-44(54)18-3)23-22-36(10)49(57)61-15)27-37(11)47(65-51(59)34(8)17-2)43-25-32(6)29-52(67-43)28-31(5)24-41(66-52)46(56)35(9)21-19-20-30(4)26-45(55)60-14/h21-22,30-34,37-38,40-43,46-48,56H,16-20,23-29H2,1-15H3/b35-21+,36-22+/t30-,31+,32-,33-,34-,37-,38-,40-,41-,42+,43-,46-,47-,48+,52-/m0/s1
SMILES C1[C@H](O[C@@]2(C[C@H]1C)O[C@@H](C[C@H](C2)C)[C@@H](O)/C(=C/CC[C@H](C)CC(=O)OC)/C)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C)C[C@@H](OC(=O)[C@H](CC)C)[C@H](OC(=O)C)[C@H]([C@@H](OC(=O)CC)C/C=C(\C)/C(=O)OC)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaDidemnidaeDidemnum sp. Ref.
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