Ketcher 02122015402D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    4.4681   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -4.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -5.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8751   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6377   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1629   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0443   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9255   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8068   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6881   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3319   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2132   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0792   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9453   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8113   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6774   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5434   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4093   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  3  7  1  0     0  0
  5  8  1  0     0  0
  1  9  1  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
M  END
> <ID>
CHEBI:145969

> <NAME>
5-tricosylresorcinol

> <DEFINITION>
A 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran.

> <STAR>
3

> <SYNONYM>
5-tricosylresorcinol; 5-tricosyl-1,3-benzenediol; 5-n-tricosylresorcinol; 1,3-dihydroxy-5-tricosylbenzene; 1,3-dihydroxy-5-n-tricosylbenzene

> <IUPAC_NAME>
5-tricosylbenzene-1,3-diol

> <FORMULA>
C29H52O2

> <MASS>
432.733

> <MONOISOTOPIC_MASS>
432.39673

> <CHARGE>
0

> <SMILES>
C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCCCCCCCC)O)O

> <INCHI>
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3

> <INCHIKEY>
OHTBGMREZYLZQD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
70110-60-0

> <CHEMIDPLUS>
70110-60-0

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK15030006

> <PUBMED_CITATION>
11140535; 15241924; 18998408; 21658963; 28208738; 30795501; 457611; 7462162

$$$$