input word = C00050141

Metabolite InformationStructural formula
Name Labiatin B
Formula C26H38O8
Mw 478.25666819
CAS RN 174285-80-4
C_ID C00050141 ,
InChIKey RCEMOGNHLAWDRL-UHFFFAOYNA-N
InChICode InChI=1S/C26H38O8/c1-13(2)18-12-21(31-15(4)27)26(8,34-17(6)29)23-20-11-14(3)19(30)9-10-25(7,33-16(5)28)24(32-20)22(18)23/h13,18,20-24H,3,9-12H2,1-2,4-8H3/t18-,20+,21-,22-,23-,24+,25+,26+/m0/s1
SMILES C1C(=O)C(=C)C[C@@H]2[C@H]3[C@@H]([C@H]([C@](C1)(C)OC(=O)C)O2)[C@@H](C[C@@H]([C@@]3(C)OC(=O)C)OC(=O)C)C(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaPlexauridaeEunicella labiata Ref.
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OrganismEunicella labiata
ReferenceOrtega,J.Nat.Prod.,60,(1997),485