Mrv0541 03251515342D          

 23 24  0  0  0  0            999 V2000
    2.4369   -6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -7.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -7.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097   -7.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -7.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768   -6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -7.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0014   -6.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   -7.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849   -6.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809   -7.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -6.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   -7.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027   -5.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -6.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8645   -6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233   -6.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -6.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -6.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6 12  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9 20  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 19 18  1  1  0  0  0
 19 16  1  0  0  0  0
 20 22  1  0  0  0  0
 21 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
> <ID>
CHEBI:70690

> <NAME>
(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol

> <DEFINITION>
A  diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis.

> <STAR>
3

> <IUPAC_NAME>
4-[(3S)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol

> <FORMULA>
C19H24O4

> <MASS>
316.39150

> <MONOISOTOPIC_MASS>
316.16746

> <CHARGE>
0

> <SMILES>
O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m0/s1

> <INCHIKEY>
SENGGJLGUFGNIH-INIZCTEOSA-N

> <REAXYS_REGISTRY_NUMBER>
21038426

$$$$