input word = C00050175

Metabolite InformationStructural formula
Name Neoergosterol
Formula C27H40O
Mw 380.3079159
CAS RN 516-98-3
C_ID C00050175 ,
InChIKey MNMJPUHGVUDRCV-LFRITTPZNA-N
InChICode InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19-,21-,25+,26-,27+/m0/s1
SMILES C1[C@@H](Cc2c(C1)c1c(cc2)[C@H]2[C@](CC1)([C@H](CC2)[C@H](/C=C/[C@@H](C(C)C)C)C)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
FungiPhycomycetaceaePhycomyces blakesleeanus Ref.
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OrganismPhycomyces blakesleeanus
ReferenceBarrero,J.Nat.Prod.,61,(1998),1491