Standard Compound Records

Database Entry: cq_01308

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-1,4-naphthoquinone
Synonyms:Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-1,4-naphthoquinone;1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-;1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-;1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, (R-(R*,R*-(E)))-;1,4-Naphthoquinone, 2-methyl-3-phytyl-;10485-69-5;15973-57-6;2',3'-trans-Vitamin K1;2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalened- ione;2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione;2-Methyl-3-phytyl-1,4-naphthochinon [German];3-Phytylmenadione;50926-17-5;84-80-0;Antihemorrhagic vitamin;Aqua mephyton;Aquamephyton;Combinal K1;EINECS 201-564-2;Fitomenadiona [INN-Spanish];Fitomenadione [DCIT];HSDB 3162;K-Ject;Kativ N;Kephton;Kinadion;Konakion;Mephyton;Mono-Kay;Monodion;NSC 270681;Phyllochinon [German];Phyllochinonum;Phylloquinone (8CI);Phytomenadione;Phytomenadionum [INN-Latin];Phytonadione [USAN:JAN];Phytonadionum;Phytylmenadione;Synthex P;VITAMIN K1;Vitamin K1 (VAN);Vitamin K1(20);3-methyl-2-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-quinone;3-methyl-2-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione
Molecular Weight:450.69574
Formula:C31H46O2
CAS:10485-69-5;15973-57-6;50926-17-5;84-80-0
Isomeric SMILES:CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical SMILES:CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChI:InChI=1/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/b25-20+/t23-,24-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:4.93e-10 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 5.71e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.48 [Predicted by ALOGPS]; 9.307 [Predicted by PubChem via XLOGP]; 11.71 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02059
PubChem SID:149782
PubChem CID:4812
ChemIDplus:000084800
CHEBI:18067
HMDB:|HMDB03596|
PDB Component ID:|PQN|
MetaCyc ID:|2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1613858,6,7,8669.7N_AN_AN_A
2C1634077,12,13,141123.2N_AN_AN_A
3C1644077,15,16,172123.2N_AN_AN_A
4C1664279,21,22,233321.0N_AN_AN_A
5C1654178,18,19,204421.0N_AN_AN_A
6C1623960,9,10,115517.5N_AN_AN_A
7C3492650,51,177135.0N_AN_AN_A
8C3502749,52,288135.0N_AN_AN_A
9C3512849,56,31818130.5N_AN_AN_A
10C3522950,57,41919130.5N_AN_AN_A
11C2704673,75,30,319924.3N_AN_AN_A
12C2714776,74,32,33101024.6N_AN_AN_A
13C2694572,68,28,29111124.9N_AN_AN_A
14C2734970,77,36,37121239.9N_AN_AN_A
15C2755170,79,40,41131337.7N_AN_AN_A
16C2765271,79,42,43141437.7N_AN_AN_A
17C2745071,78,38,39151537.7N_AN_AN_A
18C2724869,78,34,35161637.8N_AN_AN_A
19C2684469,60,26,27171739.7N_AN_AN_A
20C2674353,59,24,25212125.6N_AN_AN_A
21C3533067,60,52020121.0N_AN_AN_A
22C4563351,57,542828132.0N_AN_AN_A
23C4573452,56,552929132.0N_AN_AN_A
24C4583561,59,542626143.0N_AN_AN_A
25C4593667,58,552727144.0N_AN_AN_A
26C4543156,58,473030183.0N_AN_AN_A
27C4553257,59,483131183.0N_AN_AN_A
28C3775363,64,73,44222228.1N_AN_AN_A
29C3795566,75,76,46232333.2N_AN_AN_A
30C3785465,74,72,45242433.3N_AN_AN_A
31C4603762,68,532525140.0N_AN_AN_A
32O4724543232N_AN_AN_AN_A
33O4825553333N_AN_AN_AN_A
34H6661N_AN_A1.93N_AN_AN_A
35H7661N_AN_A1.93N_AN_AN_A
36H8661N_AN_A1.93N_AN_AN_A
37H12863N_AN_A1.0115N_AN_AN_A
38H13863N_AN_A1.0115N_AN_AN_A
39H14863N_AN_A1.0115N_AN_AN_A
40H15864N_AN_A1.0115N_AN_AN_A
41H16864N_AN_A1.0115N_AN_AN_A
42H17864N_AN_A1.0115N_AN_AN_A
43H211066N_AN_A1.06N_AN_AN_A
44H221066N_AN_A1.06N_AN_AN_A
45H231066N_AN_A1.06N_AN_AN_A
46H18965N_AN_A1.06N_AN_AN_A
47H19965N_AN_A1.06N_AN_AN_A
48H20965N_AN_A1.06N_AN_AN_A
49H9762N_AN_A1.71N_AN_AN_A
50H10762N_AN_A1.71N_AN_AN_A
51H11762N_AN_A1.71N_AN_AN_A
52H301470N_AN_A1.29N_AN_AN_A
53H311470N_AN_A1.29N_AN_AN_A
54H321571N_AN_A1.29N_AN_AN_A
55H331571N_AN_A1.29N_AN_AN_A
56H281369N_AN_A1.33N_AN_AN_A
57H291369N_AN_A1.33N_AN_AN_A
58H361773N_AN_A1.25N_AN_AN_A
59H371773N_AN_A1.25N_AN_AN_A
60H401975N_AN_A1.25N_AN_AN_A
61H411975N_AN_A1.25N_AN_AN_A
62H422076N_AN_A1.25N_AN_AN_A
63H432076N_AN_A1.25N_AN_AN_A
64H381874N_AN_A1.25N_AN_AN_A
65H391874N_AN_A1.25N_AN_AN_A
66H341672N_AN_A1.25N_AN_AN_A
67H351672N_AN_A1.25N_AN_AN_A
68H261268N_AN_A1.96N_AN_AN_A
69H271268N_AN_A1.96N_AN_AN_A
70H241167N_AN_A2.63N_AN_AN_A
71H251167N_AN_A2.63N_AN_AN_A
72H442177N_AN_A1.83N_AN_AN_A
73H462379N_AN_A1.65N_AN_AN_A
74H452278N_AN_A1.65N_AN_AN_A
75H1149N_AN_A7.72N_AN_AN_A
76H2250N_AN_A7.72N_AN_AN_A
77H3351N_AN_A7.6N_AN_AN_A
78H4452N_AN_A7.6N_AN_AN_A
79H5553N_AN_A5.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:450.349780721
C13N14 Mass data:481.453780693
C12N15 Mass data:450.349780721
C13N15 Mass data:481.453780693

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ama; ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; cab; cbu; cca; ccr; cef; cgb; cgl; cje; cjk; cjr; cmu; cpa; cpj; cpn; cps; cpt; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcnb; d; ha; ddpo; det; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; egma; egra; ehan; ehvu; eles; emtr; eosa; epba; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hma; hpj; hpy; ilo; lic; lil; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mpa; mtc; mtu; neu; nfa; ngo; nma; nme; oih; pab; pac; pae; pai; par; pcu; pfl; pgi; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rpa; rpr; rso; rty; sac; sai; sam; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spt; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tac; tel; tfu; tma; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; abo; aeh; ava; bfr; bmf; bpm; bpn; bte; bur; cch; chu; chy; cta; cya; cyb; dcin; dde; ddha; deh; eci; ecp; ecsv; fal; fra; ftf; ftl; gbe; gme; hal; hch; hso; ko; mag; mes; mta; net; nmu; noc; nph; nwi; osa; pat; pca; pfo; pha; plt; pmi; pol; rbe; ret; rfr; rha; rme; rpb; rpc; rru; rsp; saa; sab; sbo; sdy; sgl; she; shm; sru; ssn; syd; sye; syf; syg; tbd; tcx; tdn; ter; xcv; ypa; ypn; meta; aba; ade; afm; aha; aph; apl; bam; bcn; bpd; bpl; bxe; cfe; csa; dge; dpkn; dsy; ech; ecv; eli; fth; ftn; hac; hne; hpa; hwa; lip; maq; mbu; mfa; mmc; mmr; mxa; nar; nha; nmc; nse; pau; pcr; pen; pin; rde; reh; rma; rpd; rpe; rxy; sal; sao; sat; saz; sbl; sde; sdn; sfr; sfv; shn; shw; sit; slo; xom; yen; ypp
Location:Fridge C UW Box 2 I5
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_17436|
Comments: drug