Standard Compound Records

Database Entry: cq_08017

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Ubiquinone-10;Ubidecarenone
Synonyms:Ubiquinone-10;Ubidecarenone;303-98-0;C11378;2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-quinone;2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione;HMDB01072;;coenzyme-Q10;ubiquinone(10);unbiquinone
Molecular Weight:863.3435
Formula:C59H90O4
CAS:303-98-0;1339-63-5
Isomeric SMILES:CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
Canonical SMILES:CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChI:InChI=1/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
Experimental Water Solubility:
Predicted Water Solubility:0.000197 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):9.94 [Predicted by ALOGPS]; 13.105 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C11378
PubChem SID:13552
PubChem CID:5281915
ChemIDplus:
CHEBI:
HMDB:|HMDB02008|
PDB Component ID:|UQ||U10|
MetaCyc ID:|UBIQUINONE-10|
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
1C49547107,109,915656182.5N_AN_AN_A
2C41075995,108,935858144.5N_AN_AN_A
3C410860107,96,945959144.5N_AN_AN_A
4C49648108,110,925757182.5N_AN_AN_A
5C41106296,109,1355555139.5N_AN_AN_A
6C41096195,110,1235454144.5N_AN_AN_A
7O9143956060N_AN_AN_AN_A
8O9244966161N_AN_AN_AN_A
9C112375109,17,18,1912129.6N_AN_AN_A
10C213586110,97,53,54434325.5N_AN_AN_A
11C39749135,112,14242122.0N_AN_AN_A
12C41126497,145,1265353136.5N_AN_AN_A
13C214596112,137,73,74414139.8N_AN_AN_A
14C213788145,99,57,58232326.7N_AN_AN_A
15C39951137,114,34040122.5N_AN_AN_A
16C41146699,147,1285252135.5N_AN_AN_A
17C214798114,139,77,78393939.7N_AN_AN_A
18C213990147,101,61,62222226.7N_AN_AN_A
19C310153139,116,53838122.5N_AN_AN_A
20C411668101,149,1305151135.5N_AN_AN_A
21C2149100116,141,81,82373739.7N_AN_AN_A
22C214192149,103,65,66212126.7N_AN_AN_A
23C310355141,118,73636122.5N_AN_AN_A
24C411870103,151,1325050135.5N_AN_AN_A
25C2151102118,143,85,86353539.7N_AN_AN_A
26C214394151,105,69,70202026.7N_AN_AN_A
27C310557143,120,93434122.5N_AN_AN_A
28C412072105,153,1344949135.5N_AN_AN_A
29C2153104120,144,89,90333339.7N_AN_AN_A
30C214495153,106,71,72191926.7N_AN_AN_A
31C310658144,119,103232122.5N_AN_AN_A
32C411971106,152,1334848135.5N_AN_AN_A
33C2152103119,142,87,88313139.7N_AN_AN_A
34C214293152,104,67,68181826.7N_AN_AN_A
35C310456142,117,83030122.5N_AN_AN_A
36C411769104,150,1314747135.5N_AN_AN_A
37C2150101117,140,83,84292939.7N_AN_AN_A
38C214091150,102,63,64171726.7N_AN_AN_A
39C310254140,115,62828122.5N_AN_AN_A
40C411567102,148,1294646135.5N_AN_AN_A
41C214899115,138,79,80272739.7N_AN_AN_A
42C213889148,100,59,60161626.7N_AN_AN_A
43C310052138,113,42626122.5N_AN_AN_A
44C411365100,146,1274545135.5N_AN_AN_A
45C214697113,136,75,76252539.7N_AN_AN_A
46C213687146,98,55,56151526.4N_AN_AN_A
47C39850136,111,22424123.5N_AN_AN_A
48C41116398,124,1254444132.0N_AN_AN_A
49C112476111,20,21,221125.6N_AN_AN_A
50C112677112,26,27,28111117.6N_AN_AN_A
51C112879114,32,33,34101017.5N_AN_AN_A
52C113081116,38,39,409917.5N_AN_AN_A
53C113283118,44,45,468817.5N_AN_AN_A
54C113485120,50,51,527717.5N_AN_AN_A
55C113384119,47,48,496617.5N_AN_AN_A
56C113182117,41,42,435517.5N_AN_AN_A
57C112980115,35,36,374417.5N_AN_AN_A
58C112778113,29,30,313317.5N_AN_AN_A
59C112576111,23,24,252119.6N_AN_AN_A
60O9345107,1216262N_AN_AN_AN_A
61C11217393,11,12,13131352.7N_AN_AN_A
62O9446108,1226363N_AN_AN_AN_A
63C11227494,14,15,16141452.7N_AN_AN_A
64H1713123N_AN_A1.93N_AN_AN_A
65H1813123N_AN_A1.93N_AN_AN_A
66H1913123N_AN_A1.93N_AN_AN_A
67H5324135N_AN_A2.63N_AN_AN_A
68H5424135N_AN_A2.63N_AN_AN_A
69H7334145N_AN_A2.0N_AN_AN_A
70H7434145N_AN_A2.0N_AN_AN_A
71H5726137N_AN_A2.0N_AN_AN_A
72H5826137N_AN_A2.0N_AN_AN_A
73H7736147N_AN_A2.0N_AN_AN_A
74H7836147N_AN_A2.0N_AN_AN_A
75H6128139N_AN_A2.0N_AN_AN_A
76H6228139N_AN_A2.0N_AN_AN_A
77H8138149N_AN_A2.0N_AN_AN_A
78H8238149N_AN_A2.0N_AN_AN_A
79H6530141N_AN_A2.0N_AN_AN_A
80H6630141N_AN_A2.0N_AN_AN_A
81H8540151N_AN_A2.0N_AN_AN_A
82H8640151N_AN_A2.0N_AN_AN_A
83H6932143N_AN_A2.0N_AN_AN_A
84H7032143N_AN_A2.0N_AN_AN_A
85H8942153N_AN_A2.0N_AN_AN_A
86H9042153N_AN_A2.0N_AN_AN_A
87H7133144N_AN_A2.0N_AN_AN_A
88H7233144N_AN_A2.0N_AN_AN_A
89H8741152N_AN_A2.0N_AN_AN_A
90H8841152N_AN_A2.0N_AN_AN_A
91H6731142N_AN_A2.0N_AN_AN_A
92H6831142N_AN_A2.0N_AN_AN_A
93H8339150N_AN_A2.0N_AN_AN_A
94H8439150N_AN_A2.0N_AN_AN_A
95H6329140N_AN_A2.0N_AN_AN_A
96H6429140N_AN_A2.0N_AN_AN_A
97H7937148N_AN_A2.0N_AN_AN_A
98H8037148N_AN_A2.0N_AN_AN_A
99H5927138N_AN_A2.0N_AN_AN_A
100H6027138N_AN_A2.0N_AN_AN_A
101H7535146N_AN_A2.0N_AN_AN_A
102H7635146N_AN_A2.0N_AN_AN_A
103H5525136N_AN_A2.0N_AN_AN_A
104H5625136N_AN_A2.0N_AN_AN_A
105H2014124N_AN_A1.71N_AN_AN_A
106H2114124N_AN_A1.71N_AN_AN_A
107H2214124N_AN_A1.71N_AN_AN_A
108H2615126N_AN_A1.71N_AN_AN_A
109H2715126N_AN_A1.71N_AN_AN_A
110H2815126N_AN_A1.71N_AN_AN_A
111H3217128N_AN_A1.71N_AN_AN_A
112H3317128N_AN_A1.71N_AN_AN_A
113H3417128N_AN_A1.71N_AN_AN_A
114H3819130N_AN_A1.71N_AN_AN_A
115H3919130N_AN_A1.71N_AN_AN_A
116H4019130N_AN_A1.71N_AN_AN_A
117H4421132N_AN_A1.71N_AN_AN_A
118H4521132N_AN_A1.71N_AN_AN_A
119H4621132N_AN_A1.71N_AN_AN_A
120H5023134N_AN_A1.71N_AN_AN_A
121H5123134N_AN_A1.71N_AN_AN_A
122H5223134N_AN_A1.71N_AN_AN_A
123H4722133N_AN_A1.71N_AN_AN_A
124H4822133N_AN_A1.71N_AN_AN_A
125H4922133N_AN_A1.71N_AN_AN_A
126H4120131N_AN_A1.71N_AN_AN_A
127H4220131N_AN_A1.71N_AN_AN_A
128H4320131N_AN_A1.71N_AN_AN_A
129H3518129N_AN_A1.71N_AN_AN_A
130H3618129N_AN_A1.71N_AN_AN_A
131H3718129N_AN_A1.71N_AN_AN_A
132H2916127N_AN_A1.71N_AN_AN_A
133H3016127N_AN_A1.71N_AN_AN_A
134H3116127N_AN_A1.71N_AN_AN_A
135H2314125N_AN_A1.71N_AN_AN_A
136H2414125N_AN_A1.71N_AN_AN_A
137H2514125N_AN_A1.71N_AN_AN_A
138H1111121N_AN_A3.5N_AN_AN_A
139H1211121N_AN_A3.5N_AN_AN_A
140H1311121N_AN_A3.5N_AN_AN_A
141H1412122N_AN_A3.5N_AN_AN_A
142H1512122N_AN_A3.5N_AN_AN_A
143H1612122N_AN_A3.5N_AN_AN_A
144H1197N_AN_A5.21N_AN_AN_A
145H3399N_AN_A5.2N_AN_AN_A
146H55101N_AN_A5.2N_AN_AN_A
147H77103N_AN_A5.2N_AN_AN_A
148H99105N_AN_A5.2N_AN_AN_A
149H1010106N_AN_A5.2N_AN_AN_A
150H88104N_AN_A5.2N_AN_AN_A
151H66102N_AN_A5.2N_AN_AN_A
152H44100N_AN_A5.2N_AN_AN_A
153H2298N_AN_A5.2N_AN_AN_A

Mass Spectra related

C12N14 Mass data:862.683911377
C13N14 Mass data:921.881846808
C12N15 Mass data:862.683911377
C13N15 Mass data:921.881846808

Miscellanea

Order_Status:DONE
Organism:hsa; aaeo63363; aful2234; anae240017; asp62977; asp76114; bbac264462; bbro518; bjap224911; bmal243160; bmel359391; bpar519; bpse28450; bsub1423; bsui204722; cdip1717; cglu196627-1; cglu196627; cjej192222; cjej195099; cvio243365; ecol83334-1; gkau235909; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hsp64091; lpla220668; mcap243233; mlot381; mtbrv; npha348780; nwin323098; pacn267747; parc259536; pfa; ppro298386; psp117; rsph272943; saur282458; saur282459; saur93062; sboy300268; sdys300267; sent209261; sent295319; sent90370; sepi176279; sfle198214; smel382; sone211586; spom246200; ssp84588; tden292415; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; ypes187410; ypes632; ypse273123
Location:Fridge C UW Box 6 A1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_17568|
Comments: drug