Marvin  02070816142D          

 33 34  0  0  1  0            999 V2000
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    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1  2  2  0  0  0  0
 13  2  1  0  0  0  0
  7  3  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  2  1  0  0  0  0
 11  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 33 13  1  0  0  0  0
 14 33  2  0  0  0  0
 15 14  1  0  0  0  0
 31 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 30  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 22 29  1  6  0  0  0
 24 23  1  0  0  0  0
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 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <ID>
CHEBI:28433

> <NAME>
phyllohydroquinone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:27303; CHEBI:10011

> <SYNONYM>
vitamin K1 hydroquinone; Vitamin K1 hydroquinone; Vitamin K hydroquinone; Phytonadiol; Phytonadiol; phylloquinol

> <IUPAC_NAME>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol

> <FORMULA>
C31H48O2

> <MASS>
452.71162

> <MONOISOTOPIC_MASS>
452.36543

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O

> <INCHI>
InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHIKEY>
BUFJIHPUGZHTHL-NKFFZRIASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3168075

> <CAS_REGISTRY_NUMBER>
572-96-3

> <CHEMIDPLUS>
572-96-3

> <KEGG_COMPOUND_ACCESSION>
C03313

$$$$