input word = C00002997

Metabolite InformationStructural formula
Name Hypercalin B
Formula C33H42O5
Mw 518.30322445
CAS RN 125583-45-1
C_ID C00002997 ,
InChIKey NTCBJJMOLYDOIE-VLVMCLSINA-N
InChICode InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,35-36,38H,5,15-19H2,1-4,6-7H3/t24-,26-,32+/m1/s1
SMILES C=C(C)[C@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHypericaceaeHypericum ascyron Ref.
PlantaeHypericaceaeHypericum calycinum Ref.
PlantaeHypericaceaeHypericum calycunum Ref.
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OrganismHypericum calycinum
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter47