Mrv0541 07101410332D          

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    3.8511  -12.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656  -11.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800  -11.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656  -10.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -9.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -9.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <ID>
CHEBI:78277

> <NAME>
menaquinone-4

> <DEFINITION>
A menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration.

> <STAR>
3

> <SYNONYM>
Vitamin MK 4; vitamin K2(20); MK4; MK-4; menaquinone-4; Menaquinone K4; menaquinone 4; 2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone; 2-Methyl-3-geranylgeranyl-1,4-naphthoquinone; 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone

> <IUPAC_NAME>
2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-naphthoquinone

> <INN>
menatetrenonum; menatetrenone; menatetrenone; menatetrenona

> <FORMULA>
C31H40O2

> <MASS>
444.64810

> <MONOISOTOPIC_MASS>
444.30283

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O

> <INCHI>
InChI=1S/C31H40O2/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/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

> <INCHIKEY>
DKHGMERMDICWDU-GHDNBGIDSA-N

> <CAS_REGISTRY_NUMBER>
863-61-6

> <REAXYS_REGISTRY_NUMBER>
2178866

> <CHEMIDPLUS>
863-61-6

> <DRUGBANK_ACCESSION>
DB12148

> <KEGG_DRUG_ACCESSION>
D00100

> <METACYC_ACCESSION>
CPD-9726

> <WIKIPEDIA_ACCESSION>
Menatetrenone

> <PUBMED_CENTRAL_CITATION>
PMC7259074

> <PUBMED_CITATION>
22692649; 23169578; 23346882; 23702931; 23832575; 24085302; 24138531; 24342502; 24426779; 24489112; 24508562; 24630057; 24737747; 24841104; 24975215; 30753659; 31018587; 31083359; 31579595; 32086127; 32150581; 32412060; 32448576; 33051011; 33542347; 34202933

$$$$