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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:29:16 UTC

Update Date

2021-10-01 18:49:22 UTC

HMDB ID

HMDB0245416

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Epoxyphylloquinone

Description

2,3-Epoxyphylloquinone, also known as phylloquinone epoxide or vitamin K 2,3-epoxide, 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 2,3-Epoxyphylloquinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-epoxyphylloquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Epoxyphylloquinone 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


  Mrv1652305221921002D          

 34 36  0  0  0  0            999 V2000
    8.6625    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  1  0  0  0  0
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 18  7  1  0  0  0  0
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 25  5  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
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 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
M  END

HMDB0245416
     RDKit          3D
2,3-Epoxyphylloquinone
 80 82  0  0  0  0  0  0  0  0999 V2000
    3.2363   -1.8890    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.7293    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.3975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.5273    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6117   -0.2716   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3560   -0.8837    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9013    0.1311   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 79  1  0
 34 80  1  0
M  END


  Mrv1652305221921002D          

 34 36  0  0  0  0            999 V2000
    8.6625    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245416

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3

> <INCHI_KEY>
KUTXFBIHPWIDJQ-UHFFFAOYSA-N

> <FORMULA>
C31H46O3

> <MOLECULAR_WEIGHT>
466.6951

> <EXACT_MASS>
466.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.535121719079655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1a-methyl-7a-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

> <ALOGPS_LOGP>
8.28

> <JCHEM_LOGP>
9.222648346666666

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368148124765553

> <JCHEM_POLAR_SURFACE_AREA>
46.67

> <JCHEM_REFRACTIVITY>
141.68849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin k epoxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245416
     RDKit          3D
2,3-Epoxyphylloquinone
 80 82  0  0  0  0  0  0  0  0999 V2000
    3.2363   -1.8890    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.7293    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.3975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.5273    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    0.8554    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.2716   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    0.0923    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560   -0.8837    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7250   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013    0.1311   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443    2.0269   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    2.5395   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    3.7706   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.4688   -2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    3.9666   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    2.7391   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    2.1852    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    2.9068    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.8170    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.1231    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -1.2123    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.2256    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -2.0139   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -2.1212    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -3.1068   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -3.1070   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -1.9098   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -1.3810   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -0.9513   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269    0.2647   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    1.4007   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    2.2080   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    2.8235    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    1.6313   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.5395    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.1923    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -2.7834    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.2304    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3547    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.4229    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.4926    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -0.2814    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820   -1.5269    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    1.9916   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444    4.2140   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    5.4551   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    4.5216   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.6262   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.1295    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -0.2787    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -2.0223    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.1922    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.4321    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -3.2426    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.9528   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -2.0143   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -2.7671   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -2.2800    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.0622    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -3.2297   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -4.1312   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -4.0312   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -3.3730    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9810   -2.4225   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513   -0.9507   -2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.6086   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -2.2016   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -1.5316    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -0.7610    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -0.1025   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742    0.6889    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    1.2020   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3909    2.1181   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    3.1309   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    3.6918    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    2.1234    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8842    3.1773    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    2.4343   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.1139    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    0.9576   -1.1464 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  7  5  1  0
 16 11  1  0
 17  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      16.170  10.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.504  13.186   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.838  13.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.173  13.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.508  13.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.279   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.899  12.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.129  13.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.171  11.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  11.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.840  11.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.837  10.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.505  10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.172  10.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.839  10.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.507  10.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.174  10.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.129  10.876   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.589  13.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.842  10.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.175  11.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.504  11.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.838  11.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.173  11.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.508  11.646   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.589  10.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.819  12.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.819   9.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.279  12.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.279   9.542   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.509  10.876   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.589   8.208   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      37.509  13.543   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      36.739   9.542   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   30                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   17                                                       
CONECT   12    9   22                                                       
CONECT   13    9   23                                                       
CONECT   14   10   23                                                       
CONECT   15   10   24                                                       
CONECT   16   11   24                                                       
CONECT   17   11   25                                                       
CONECT   18    7   26                                                       
CONECT   19    8   27                                                       
CONECT   20   21   25                                                       
CONECT   21   20   31                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   14                                                  
CONECT   24    4   15   16                                                  
CONECT   25    5   17   20                                                  
CONECT   26   18   27   28                                                  
CONECT   27   19   26   29                                                  
CONECT   28   26   30   32                                                  
CONECT   29   27   31   33                                                  
CONECT   30    6   28   31   34                                             
CONECT   31   21   29   30   34                                             
CONECT   32   28                                                            
CONECT   33   29                                                            
CONECT   34   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0245416
HETATM    1  C1  UNL     1       3.236  -1.889   2.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.653  -0.729   1.379  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.344   0.397   1.307  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.696   0.527   1.941  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.670   0.855   0.819  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.612  -0.272  -0.149  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.767   0.092   0.525  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.356  -0.884   1.536  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.793   0.725  -0.332  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.901   0.131  -0.555  1.00  0.00           O  
HETATM   11  C9  UNL     1       7.644   2.027  -0.975  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.594   2.540  -1.834  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.430   3.771  -2.427  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.274   4.469  -2.127  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.322   3.967  -1.273  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.489   2.739  -0.683  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.492   2.185   0.227  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.490   2.907   0.466  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.287  -0.817   0.723  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.320  -1.123   1.792  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.096  -1.212   1.429  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.532  -2.226   0.423  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.957  -2.014  -0.926  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.063  -2.121   0.352  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.683  -3.107  -0.564  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.152  -3.107  -0.659  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.892  -1.910  -1.103  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.548  -1.381  -2.433  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.286  -0.951  -0.048  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.027   0.265  -0.384  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.487   1.401  -1.124  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.410   2.208  -0.500  1.00  0.00           C  
HETATM   33  C30 UNL     1      -5.854   2.824   0.825  1.00  0.00           C  
HETATM   34  C31 UNL     1      -4.061   1.631  -0.373  1.00  0.00           C  
HETATM   35  H1  UNL     1       3.374  -1.539   3.171  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.232  -2.192   1.685  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.603  -2.783   2.054  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.893   1.230   0.769  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.631   1.355   2.665  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.914  -0.423   2.436  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.604  -1.493   2.035  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.934  -0.281   2.249  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.082  -1.527   0.968  1.00  0.00           H  
HETATM   44  H10 UNL     1       9.494   1.992  -2.066  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.144   4.214  -3.106  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.115   5.455  -2.586  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.403   4.522  -1.034  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.344  -1.626  -0.052  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.117   0.130   0.201  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.411  -0.279   2.563  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.657  -2.022   2.402  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.498  -0.192   1.101  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.700  -1.432   2.367  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.258  -3.243   0.816  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.597  -0.953  -0.977  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.795  -2.014  -1.690  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.256  -2.767  -1.271  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.444  -2.280   1.377  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.216  -1.062   0.021  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.183  -3.230  -1.563  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.429  -4.131  -0.088  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.439  -4.031  -1.250  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.541  -3.373   0.379  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.981  -2.422  -1.324  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.451  -0.951  -2.932  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.778  -0.609  -2.395  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.250  -2.202  -3.156  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.959  -1.532   0.706  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.394  -0.761   0.619  1.00  0.00           H  
HETATM   70  H36 UNL     1      -7.943  -0.102  -0.996  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.574   0.689   0.526  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.207   1.202  -2.194  1.00  0.00           H  
HETATM   73  H39 UNL     1      -7.391   2.118  -1.288  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.290   3.131  -1.172  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.190   3.692   1.007  1.00  0.00           H  
HETATM   76  H42 UNL     1      -5.682   2.123   1.669  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.884   3.177   0.800  1.00  0.00           H  
HETATM   78  H44 UNL     1      -3.267   2.434  -0.307  1.00  0.00           H  
HETATM   79  H45 UNL     1      -3.969   1.114   0.627  1.00  0.00           H  
HETATM   80  H46 UNL     1      -3.709   0.958  -1.146  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   19
CONECT    3    4   38
CONECT    4    5   39   40
CONECT    5    6    7   17
CONECT    6    7
CONECT    7    8    9
CONECT    8   41   42   43
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   24   54
CONECT   23   55   56   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28   29   64
CONECT   28   65   66   67
CONECT   29   30   68   69
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33   34   74
CONECT   33   75   76   77
CONECT   34   78   79   80
END

HMDB0245416
     RDKit          3D
2,3-Epoxyphylloquinone
 80 82  0  0  0  0  0  0  0  0999 V2000
    3.2363   -1.8890    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.7293    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.3975    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.5273    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    0.8554    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.2716   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    0.0923    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560   -0.8837    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7250   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013    0.1311   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443    2.0269   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    2.5395   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    3.7706   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.4688   -2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    3.9666   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    2.7391   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    2.1852    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    2.9068    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.8170    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.1231    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -1.2123    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.2256    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -2.0139   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -2.1212    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -3.1068   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -3.1070   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -1.9098   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -1.3810   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -0.9513   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269    0.2647   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    1.4007   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    2.2080   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    2.8235    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    1.6313   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.5395    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.1923    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -2.7834    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.2304    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3547    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.4229    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.4926    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -0.2814    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820   -1.5269    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    1.9916   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444    4.2140   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    5.4551   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    4.5216   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.6262   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.1295    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -0.2787    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -2.0223    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.1922    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.4321    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -3.2426    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.9528   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -2.0143   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -2.7671   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -2.2800    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.0622    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -3.2297   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -4.1312   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -4.0312   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -3.3730    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9810   -2.4225   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513   -0.9507   -2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.6086   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -2.2016   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -1.5316    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -0.7610    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -0.1025   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742    0.6889    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    1.2020   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3909    2.1181   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    3.1309   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    3.6918    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    2.1234    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8842    3.1773    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    2.4343   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.1139    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    0.9576   -1.1464 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  7  5  1  0
 16 11  1  0
 17  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,3-Epoxyphytyl)menaquinone	ChEBI
1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-epoxyphylloquinone	ChEBI
1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-naphth[2,3-b]oxirene-2,7-dione	ChEBI
2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone	ChEBI
Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-phylloquinone oxide	ChEBI
Phylloquinone epoxide	ChEBI
Phylloquinone oxide	ChEBI
Phylloquinone, epoxide	ChEBI
Phylloquinone-2,3-epoxide	ChEBI
Vitamin K 2,3-epoxide	ChEBI
Vitamin K1 2,3-epoxide	ChEBI
Vitamin K1 oxide	ChEBI
Vitamin K1, epoxide	ChEBI
Vitamin K epoxide	HMDB
Vitamin K(1) oxide	HMDB
Vitamin K1 epoxide	HMDB
Phylloquinone 2,3-epoxide	HMDB
2,3-Epoxyphylloquinone	ChEBI

Chemical Formula

C₃₁H₄₆O₃

Average Molecular Weight

466.6951

Monoisotopic Molecular Weight

466.344695338

IUPAC Name

1a-methyl-7a-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

Traditional Name

vitamin k epoxide

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3

InChI Key

KUTXFBIHPWIDJQ-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
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
Benzenoid
Ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

epoxide (CHEBI:28371 )
phytylnaphthoquinone (CHEBI:28371 )
a small molecule (23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	8.28	ALOGPS
logP	9.22	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	141.69 m³·mol⁻¹	ChemAxon
Polarizability	57.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	221.3	32859911
AllCCS	[M+H-H2O]+	219.6	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	218.0	32859911
AllCCS	[M+Na-2H]-	221.0	32859911
AllCCS	[M+HCOO]-	224.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	32.1358 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4462.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	951.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	384.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	461.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	747.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1661.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1642.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2888.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	979.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2584.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1102.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	725.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	733.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	861.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Epoxyphylloquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O	4209.8	Standard polar	33892256
2,3-Epoxyphylloquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O	3259.1	Standard non polar	33892256
2,3-Epoxyphylloquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O	3324.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin-K-epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w30-4954300000-8d5869c90a073d1fc4db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin-K-epoxide 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 - 2,3-Epoxyphylloquinone 10V, Positive-QTOF	splash10-014i-0130900000-3b1bc358b43e27854bb6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 20V, Positive-QTOF	splash10-0ktk-5690300000-ece538d0d9bd3857484a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 40V, Positive-QTOF	splash10-0a4i-9880100000-4aeb98e31bc2eec7a7cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 10V, Negative-QTOF	splash10-014i-0000900000-d7ac14f3da074ab1a0a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 20V, Negative-QTOF	splash10-014i-0010900000-f6d434f05e8f2c7c56db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 40V, Negative-QTOF	splash10-0udi-6891300000-6a0524a63604098eb1bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 10V, Positive-QTOF	splash10-014i-0011900000-5903a04b878c5d82fdbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 20V, Positive-QTOF	splash10-0bu1-9630200000-9504569510e38183ff13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 40V, Positive-QTOF	splash10-0002-9611000000-282beae1fca6c1b31a2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 10V, Negative-QTOF	splash10-014i-0000900000-34d4a26fdf7a1cd26730	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 20V, Negative-QTOF	splash10-014r-0300900000-b1c60108747d75cb7095	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Epoxyphylloquinone 40V, Negative-QTOF	splash10-004r-0209100000-3de9eac366ee0b0673ca	2021-10-12	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

FDB023087

KNApSAcK ID

Not Available

Chemspider ID

82688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91577

PDB ID

Not Available

ChEBI ID

28371

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1770491

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 ]

Enzymes

Enzyme Details

1. Vitamin K-dependent gamma-carboxylase

General function:: Involved in gamma-glutamyl carboxylase activity
Specific function:: Mediates the vitamin K-dependent carboxylation of glutamate residues to calcium-binding gamma-carboxyglutamate (Gla) residues with the concomitant conversion of the reduced hydroquinone form of vitamin K to vitamin K epoxide.
Gene Name:: GGCX
Uniprot ID:: P38435
Molecular weight:: 87560.065

Enzyme Details

2. Vitamin K epoxide reductase complex subunit 1

General function:: Involved in vitamin-K-epoxide reductase (warfarin-sensi
Specific function:: Involved in vitamin K metabolism. Catalytic subunit of the vitamin K epoxide reductase (VKOR) complex which reduces inactive vitamin K 2,3-epoxide to active vitamin K.
Gene Name:: VKORC1
Uniprot ID:: Q9BQB6
Molecular weight:: 18234.3

Enzyme Details

3. Vitamin K epoxide reductase complex subunit 1-like protein 1

General function:: Not Available
Specific function:: Not Available
Gene Name:: VKORC1L1
Uniprot ID:: Q8N0U8
Molecular weight:: 19835.4

Enzyme Details

4. Vitamin K-dependent gamma-carboxylase

General function:: Not Available
Specific function:: Mediates the vitamin K-dependent carboxylation of glutamate residues to calcium-binding gamma-carboxyglutamate (Gla) residues with the concomitant conversion of the reduced hydroquinone form of vitamin K to vitamin K epoxide.
Gene Name:: GGCX
Uniprot ID:: Q07175
Molecular weight:: 87556.395

Showing metabocard for 2,3-Epoxyphylloquinone (HMDB0245416)

MOL for HMDB0245416 (2,3-Epoxyphylloquinone)

3D MOL for HMDB0245416 (2,3-Epoxyphylloquinone)

3D SDF for HMDB0245416 (2,3-Epoxyphylloquinone)

3D-SDF for HMDB0245416 (2,3-Epoxyphylloquinone)

PDB for HMDB0245416 (2,3-Epoxyphylloquinone)

3D PDB for HMDB0245416 (2,3-Epoxyphylloquinone)

SMILES for HMDB0245416 (2,3-Epoxyphylloquinone)

INCHI for HMDB0245416 (2,3-Epoxyphylloquinone)

Structure for HMDB0245416 (2,3-Epoxyphylloquinone)

3D Structure for HMDB0245416 (2,3-Epoxyphylloquinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes