SN-GLYCEROL-1-EICOSA-9,12-DIENOATE-2-PALMITOLEATE-3-LINOLEATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WCHVHIDODQSZQQ-VEWCSRGFSA-N
Smiles OC(=O)CCCCCCCCCCCCCCCCCCOCC(COCCCCC\C=C/C\C=C/CCCCCCCC(=O)O)OCCCCCC\C=C/CCCCCCCC(=O)O
InChI
InChI=1S/C56H102O9/c57-54(58)45-39-33-27-21-15-9-4-1-2-6-12-18-24-30-36-42-48-63-51-53(65-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-56(61)62)52-64-49-43-37-31-25-19-13-7-3-5-10-16-22-28-34-40-46-55(59)60/h3,5,8,13-14,19,53H,1-2,4,6-7,9-12,15-18,20-52H2,(H,57,58)(H,59,60)(H,61,62)/b5-3-,14-8-,19-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H102O9
Molecular Weight 919.4
AlogP 17.34
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 55.0
Polar Surface Area 139.59
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 65.0

Cross References

Resources Reference
ChEMBL CHEMBL2288886
PubChem 76313033
CONTENTS