2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione
PubChem CID: 152059
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| Compound Synonyms | 64236-23-3, 2',3'-Dihydro-phytomenadione, 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)naphthalene-1,4-dione, 2',3'-Dihydrophylloquinone, b,?-Dihydro Vitamin K1, beta,gamma-Dihydro Vitamin K1, Dihydrophylloquinone, 2',3'-Dihydrovitamin K1, SCHEMBL571584, CHEMBL2068846, beta , gamma -Dihydrovitamin K1, DTXSID10982782, PCA23623, 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-, AKOS030254620, 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione, 9CI, 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione, , 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-dihydronaphthalene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Description | Present in hydrogenated vegetable oils and a wide range of foods prepared from them. Readily absorbed by humans from dietary sources. About 15-fold less potent than natural vitamin K1 in chick blood coagulation assay. 2',3'-Dihydro-phytomenadione is found in many foods, some of which are soursop, enokitake, date, and agave. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)naphthalene-1,4-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Is Pains | True |
| Molecular Formula | C31H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOQNYHSBHIIJMQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6774193548387096 |
| Rotatable Bond Count | 15.0 |
| Synonyms | 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione, 9CI, 2',3'-Dihydrophylloquinone, 2',3'-Dihydrovitamin K1, Dihydrophylloquinone |
| Compound Name | 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.365 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 452.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.557628054545457 |
| Inchi | InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3 |
| Smiles | CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients