Metabolite Hydroxyvitamin K1

Name

Hydroxyvitamin K1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 466.706
Monoisotopic: 466.344695341

Chemical Formula

C₃₁H₄₆O₃

InChI Key

RYJLHGDNDDQPAO-BHQHQDIUSA-N

InChI

InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1

IUPAC Name

2-[(2E,7R,11S)-16-hydroxy-3,7,11,15-tetramethylhexadec-2-en-1-yl]-3-methyl-1,4-dihydronaphthalene-1,4-dione

SMILES

CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

Reactions

Phylloquinone

Hydroxyvitamin K1
- Hydroxyvitamin K1
  
  Phylloquinone carboxylic acid metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-5776900000-61fbd3691e9574f648be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-0000900000-0dc8c14f0e21ee0b1ab6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900500000-9747163be53c938e1e9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052s-9756300000-cd6d87d576411cacf1fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001s-0934700000-5cb8f8710f056a177ece
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3961100000-8abe0c00062cdfb7c191

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.56493	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.96048	predicted	DeepCCS 1.0 (2019)
[M+Na]+	227.87303	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 31150515
ChEBI: 78276

Predicted Properties

Property	Value	Source
Water Solubility	0.000304 mg/mL	ALOGPS
logP	7.65	ALOGPS
logP	8.34	Chemaxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	17.42	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	54.37 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	144.81 m³·mol^-1	Chemaxon
Polarizability	57.04 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Hydroxyvitamin K1

Structure for Hydroxyvitamin K1

Collision Cross Sections (CCS)