Ketcher 06082113422D 1   1.00000     0.00000     0

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   19.8953  -12.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0316  -12.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0316  -13.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8953  -14.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1643  -12.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4315  -11.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7030  -11.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037  -12.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8358  -10.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4928  -12.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
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 11 12  2  0     0  0
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  4  7  1  0     0  0
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  1  2  1  0     0  0
  6 16  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  2  3  2  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
M  END
> <ID>
CHEBI:8630

> <NAME>
pterostilbene

> <DEFINITION>
A stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'.

> <STAR>
3

> <SYNONYM>
trans-pterostilbene; Pterostilbene; pterostilbene; 4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol; 4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol; 3,5-dimethoxy-4'-hydroxy-trans-stilbene; 3',5'-dimethoxy-resveratrol; 3',5'-dimethoxy-4-stilbenol; (E)-4'-hydroxy-3,5-dimethoxystilbene; (E)-3',5'-dimethoxy-4-stilbenol; (E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene

> <IUPAC_NAME>
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

> <FORMULA>
C16H16O3

> <MASS>
256.301

> <MONOISOTOPIC_MASS>
256.10994

> <CHARGE>
0

> <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1

> <INCHI>
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

> <INCHIKEY>
VLEUZFDZJKSGMX-ONEGZZNKSA-N

> <CAS_REGISTRY_NUMBER>
537-42-8

> <REAXYS_REGISTRY_NUMBER>
2054316

> <CHEMIDPLUS>
537-42-8

> <KEGG_COMPOUND_ACCESSION>
C10287

> <KNAPSACK_ACCESSION>
C00002902

> <LINCS_ACCESSION>
LSM-43245

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK13090015

> <METACYC_ACCESSION>
CPD-6959

> <PDBECHEM_ACCESSION>
3RL

> <WIKIPEDIA_ACCESSION>
Pterostilbene

> <PUBMED_CITATION>
11312782; 15264904; 17726731; 18366703; 20499322; 21084102; 21116625; 21482204; 21838877; 21902799; 21928089; 21936500; 21944294; 21982274; 22038118; 22094440; 22099605; 22273805; 26249340; 30570862; 32125846; 32525309; 33737656; 33801098; 33849700

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