Ketcher 07262115112D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    0.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2 12  2  0     0  0
  3  1  2  0     0  0
  3  4  1  0     0  0
  4 11  2  0     0  0
  3  5  1  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7 13  1  0     0  0
  5  8  2  0     0  0
  7  9  2  0     0  0
  2  9  1  0     0  0
  9 33  1  0     0  0
  6 10  2  0     0  0
  8 10  1  0     0  0
 13 32  1  0     0  0
 32 14  2  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 19 21  1  6     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 24 26  1  6     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 29 31  1  0     0  0
M  END
> <ID>
CHEBI:18067

> <NAME>
phylloquinone

> <DEFINITION>
A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11611; CHEBI:45148; CHEBI:8181; CHEBI:14833; CHEBI:26105

> <SYNONYM>
vitamin K1(20); vitamin K1; Vitamin K1; trans-Phylloquinone; Phytylmenadione; Phytonadionum; phytonadione; phylloquinone; PHYLLOQUINONE; Phylloquinone; Phyllochinonum; Phyllochinon; fitomenadione; alpha-phylloquinone; 3-phytylmenadione; 2-methyl-3-phytyl-1,4-naphthoquinone; 2-Methyl-3-phytyl-1,4-naphthochinon; 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone; 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione

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

> <INN>
phytomenadionum; phytomenadione; phytomenadione; fitomenadiona

> <BRAND_NAME>
Mephyton

> <FORMULA>
C31H46O2

> <MASS>
450.707

> <MONOISOTOPIC_MASS>
450.34978

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI>
InChI=1S/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHIKEY>
MBWXNTAXLNYFJB-NKFFZRIASA-N

> <CAS_REGISTRY_NUMBER>
84-80-0

> <REAXYS_REGISTRY_NUMBER>
2568816

> <CHEMIDPLUS>
84-80-0

> <DRUGBANK_ACCESSION>
DB01022

> <KEGG_COMPOUND_ACCESSION>
C02059

> <KEGG_DRUG_ACCESSION>
D00148

> <KNAPSACK_ACCESSION>
C00002868

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR02030028

> <METACYC_ACCESSION>
2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE

> <NIST_CHEMISTRY_WEBBOOK>
84-80-0

> <PDBECHEM_ACCESSION>
PQN

> <WIKIPEDIA_ACCESSION>
Phytomenadione

> <PUBMED_CENTRAL_CITATION>
PMC6577341; PMC8180628

> <PUBMED_CITATION>
1009028; 10701947; 10893417; 11003724; 15686525; 15773196; 19588895; 19996170; 21169510; 21645693; 21844348; 21914559; 27337968; 2851012; 30609653; 32090699; 32109957; 32221088; 32222983; 32445363; 33793953; 33968245; 34134516; 5511811; 7657478

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