Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:18:04 UTC

Update Date

2021-09-26 23:01:40 UTC

HMDB ID

HMDB0250298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cis-Vitamin K1

Description

2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Based on a literature review very few articles have been published on 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cis-vitamin k1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically cis-Vitamin K1 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305252111302D          

 33 34  0  0  0  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 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  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0259855
     RDKit          3D
Vitamin K-d7 (5,6,7,8-d4, 2-methyl-d3)
 79 80  0  0  0  0  0  0  0  0999 V2000
    1.8739   -0.2495   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.7397   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.7384   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.5780   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.7283   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.8523    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.8325    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -0.0070    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    0.1377    2.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101   -0.9852    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291   -1.7907    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0270   -2.7123    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -2.8606   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -2.0515   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -1.1198   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -0.2543   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.4035   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.6149    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.9151    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.1638    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    0.8274    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.5448   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2480    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.0664    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.5404    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.7048    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806    1.7152    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    1.2200   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    0.3316   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -1.0351   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -1.0174   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5212   -2.4655   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083   -0.4709   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.1247   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.3105   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -1.2520   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.0251   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.0179   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    2.3900   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    1.9178    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    2.8340    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.4723    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   -1.6816    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316   -3.3426    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870   -3.5850   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -2.1141   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    2.0476    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    2.5665   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.6668    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.1846    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.6805    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.4472    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.5750    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.8540   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    2.4754    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    1.9018   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.5819    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.1891    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607   -0.8621    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.7703    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -0.2512   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    1.4813   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.2659    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    2.0792    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    1.2771    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.6188    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    2.1945   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.4643   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    0.8491   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.2131   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -1.6229   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -1.5669   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2374   -0.4005   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6301   -3.1092   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2195   -2.8220   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534   -2.5195    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    0.3947   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9837   -0.2472   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -1.3196   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv1652305252111302D          

 33 34  0  0  0  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 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  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250298

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
MBWXNTAXLNYFJB-UHFFFAOYSA-N

> <FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.707

> <EXACT_MASS>
450.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.07020367874705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin k

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259855
     RDKit          3D
Vitamin K-d7 (5,6,7,8-d4, 2-methyl-d3)
 79 80  0  0  0  0  0  0  0  0999 V2000
    1.8739   -0.2495   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.7397   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.7384   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.5780   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.7283   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.8523    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.8325    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -0.0070    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    0.1377    2.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101   -0.9852    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291   -1.7907    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0270   -2.7123    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -2.8606   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -2.0515   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -1.1198   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -0.2543   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.4035   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.6149    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.9151    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.1638    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    0.8274    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.5448   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2480    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.0664    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.5404    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.7048    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806    1.7152    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    1.2200   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    0.3316   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -1.0351   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -1.0174   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5212   -2.4655   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083   -0.4709   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.1247   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.3105   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -1.2520   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.0251   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.0179   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    2.3900   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    1.9178    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    2.8340    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.4723    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   -1.6816    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316   -3.3426    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870   -3.5850   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -2.1141   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    2.0476    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    2.5665   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.6668    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.1846    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.6805    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.4472    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.5750    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.8540   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    2.4754    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    1.9018   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.5819    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.1891    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607   -0.8621    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.7703    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -0.2512   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    1.4813   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.2659    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    2.0792    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    1.2771    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.6188    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    2.1945   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.4643   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    0.8491   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.2131   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -1.6229   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -1.5669   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2374   -0.4005   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6301   -3.1092   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2195   -2.8220   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534   -2.5195    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    0.3947   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9837   -0.2472   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -1.3196   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 25-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-21         0                                  
HETATM    1  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.671  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.671 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0259855
HETATM    1  C1  UNL     1       1.874  -0.250  -1.557  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.814   0.740  -0.897  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.046   0.738  -1.355  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.148   1.578  -0.912  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.266   0.728  -0.346  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.670   0.852   0.899  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.054   1.832   1.818  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.770  -0.007   1.394  1.00  0.00           C  
HETATM    9  O1  UNL     1       8.134   0.138   2.595  1.00  0.00           O  
HETATM   10  C9  UNL     1       8.410  -0.985   0.526  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.429  -1.791   0.963  1.00  0.00           C  
HETATM   12  C11 UNL     1      10.027  -2.712   0.134  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.618  -2.861  -1.180  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.592  -2.052  -1.625  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.991  -1.120  -0.778  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.905  -0.254  -1.228  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.542  -0.404  -2.439  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.398   1.615   0.213  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.838   0.915   1.380  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.616   0.164   1.412  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.737   0.827   1.272  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.974   1.545  -0.001  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.751  -0.248   1.572  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.167   0.066   1.569  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.859   0.540   0.344  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.363   0.705   0.721  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.481   1.715   1.842  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.133   1.220  -0.447  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.093   0.332  -1.659  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.653  -1.035  -1.407  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.098  -1.017  -0.966  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.521  -2.465  -0.749  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.008  -0.471  -2.045  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.871   0.125  -1.576  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.194  -0.311  -2.647  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.037  -1.252  -1.103  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.288   0.025  -2.172  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.611   2.018  -1.875  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.930   2.390  -0.237  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.696   1.918   2.746  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.025   2.834   1.385  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.078   1.472   2.218  1.00  0.00           H  
HETATM   43  H10 UNL     1       9.758  -1.682   1.996  1.00  0.00           H  
HETATM   44  H11 UNL     1      10.832  -3.343   0.493  1.00  0.00           H  
HETATM   45  H12 UNL     1      10.087  -3.585  -1.833  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.220  -2.114  -2.647  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.400   2.048   0.643  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.921   2.567  -0.099  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.813   1.667   2.254  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.682   0.185   1.708  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.592  -0.681   0.649  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.612  -0.447   2.387  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.874   1.575   2.125  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.459   0.854  -0.731  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.565   2.475   0.199  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.067   1.902  -0.490  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.479  -0.582   2.638  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.493  -1.189   0.991  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.761  -0.862   1.897  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.356   0.770   2.444  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.793  -0.251  -0.428  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.540   1.481  -0.095  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.670  -0.266   1.104  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.543   2.079   1.818  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.314   1.277   2.840  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.866   2.619   1.644  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.652   2.195  -0.748  1.00  0.00           H  
HETATM   68  H35 UNL     1      -7.161   1.464  -0.155  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.637   0.849  -2.473  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.044   0.213  -1.969  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.016  -1.623  -0.747  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.646  -1.567  -2.403  1.00  0.00           H  
HETATM   73  H40 UNL     1      -8.237  -0.401  -0.055  1.00  0.00           H  
HETATM   74  H41 UNL     1      -7.630  -3.109  -0.638  1.00  0.00           H  
HETATM   75  H42 UNL     1      -9.220  -2.822  -1.524  1.00  0.00           H  
HETATM   76  H43 UNL     1      -9.053  -2.520   0.241  1.00  0.00           H  
HETATM   77  H44 UNL     1      -8.615   0.395  -2.575  1.00  0.00           H  
HETATM   78  H45 UNL     1      -9.984  -0.247  -1.523  1.00  0.00           H  
HETATM   79  H46 UNL     1      -9.276  -1.320  -2.741  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   18
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6    6   16
CONECT    6    7    8
CONECT    7   40   41   42
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16
CONECT   16   17   17
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   23   53
CONECT   22   54   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27   28   63
CONECT   27   64   65   66
CONECT   28   29   67   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32   33   73
CONECT   32   74   75   76
CONECT   33   77   78   79
END

HMDB0259855
     RDKit          3D
Vitamin K-d7 (5,6,7,8-d4, 2-methyl-d3)
 79 80  0  0  0  0  0  0  0  0999 V2000
    1.8739   -0.2495   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.7397   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.7384   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.5780   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.7283   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.8523    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.8325    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -0.0070    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    0.1377    2.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101   -0.9852    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291   -1.7907    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0270   -2.7123    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -2.8606   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -2.0515   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -1.1198   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -0.2543   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.4035   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.6149    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.9151    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.1638    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    0.8274    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.5448   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2480    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.0664    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.5404    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.7048    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806    1.7152    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    1.2200   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    0.3316   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -1.0351   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -1.0174   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5212   -2.4655   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083   -0.4709   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.1247   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.3105   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -1.2520   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.0251   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.0179   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    2.3900   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    1.9178    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    2.8340    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.4723    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   -1.6816    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316   -3.3426    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870   -3.5850   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -2.1141   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    2.0476    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    2.5665   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.6668    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.1846    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.6805    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.4472    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.5750    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.8540   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    2.4754    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    1.9018   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.5819    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.1891    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607   -0.8621    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.7703    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -0.2512   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    1.4813   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.2659    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    2.0792    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    1.2771    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.6188    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    2.1945   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.4643   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    0.8491   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.2131   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -1.6229   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -1.5669   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2374   -0.4005   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6301   -3.1092   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2195   -2.8220   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534   -2.5195    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    0.3947   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9837   -0.2472   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -1.3196   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₂

Average Molecular Weight

450.707

Monoisotopic Molecular Weight

450.349780721

IUPAC Name

2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

Traditional Name

vitamin k

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

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

InChI Key

MBWXNTAXLNYFJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Diterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a vitamin K (2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE )
an electron-transfer-related quinone (2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.48	ALOGPS
logP	9.7	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	142.96 m³·mol⁻¹	ChemAxon
Polarizability	57.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.045	30932474
DeepCCS	[M-H]-	218.277	30932474
DeepCCS	[M-2H]-	254.568	30932474
DeepCCS	[M+Na]+	230.86	30932474
AllCCS	[M+H]+	221.5	32859911
AllCCS	[M+H-H2O]+	219.6	32859911
AllCCS	[M+NH4]+	223.2	32859911
AllCCS	[M+Na]+	223.7	32859911
AllCCS	[M-H]-	216.4	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	222.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Vitamin K1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6895400000-254b168b019b1fc92c97	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Vitamin K1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Vitamin K1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vitamin K1 10V, Positive-QTOF	splash10-0udi-0115900000-7fccbac94823c9c6515b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vitamin K1 20V, Positive-QTOF	splash10-0a4u-8519100000-6022e97bafb9fe43ef07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vitamin K1 40V, Positive-QTOF	splash10-000b-4911000000-6529a26c189af7ad0414	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vitamin K1 10V, Negative-QTOF	splash10-0002-0000900000-0fa21005c8f318085862	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vitamin K1 20V, Negative-QTOF	splash10-000b-0800900000-b691a3e8befa246c27fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vitamin K1 40V, Negative-QTOF	splash10-05mt-0729300000-577e1b9fd9281824d514	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for cis-Vitamin K1 (HMDB0250298)

MOL for HMDB0250298 (cis-Vitamin K1)

3D MOL for HMDB0250298 (cis-Vitamin K1)

3D SDF for HMDB0250298 (cis-Vitamin K1)

3D-SDF for HMDB0250298 (cis-Vitamin K1)

PDB for HMDB0250298 (cis-Vitamin K1)

3D PDB for HMDB0250298 (cis-Vitamin K1)

SMILES for HMDB0250298 (cis-Vitamin K1)

INCHI for HMDB0250298 (cis-Vitamin K1)

Structure for HMDB0250298 (cis-Vitamin K1)

3D Structure for HMDB0250298 (cis-Vitamin K1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra