Standard Compound Records

Database Entry: cq_01326

2D-Structure

3D-Structure

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Basic Information

Name:beta-Carotene
Synonyms:beta-Carotene;7235-40-7;C02094;3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaene;1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;HMDB00561;;b-Carotene;(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis;(all-E)-1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-Cyclohexene;BetaVit;Betacarotene;Carotaben;Carotene Base 80S;Food Orange 5;KPMK;Lucaratin;Lucarotin;Lurotin;Provatene;Provatenol;Rovimix b-carotene;Serlabo;Solatene;all-E-b-Carotene;all-trans-b-Carotene;(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaene
Molecular Weight:536.87264
Formula:C40H56
CAS:7235-40-7
Isomeric SMILES:CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)C)\C)\C
Canonical SMILES:CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
InChI:InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
Experimental Water Solubility:0.6 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.000373 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):9.72 [Predicted by ALOGPS]; 10.292 [Predicted by PubChem via XLOGP]; 17.62 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02094
PubChem SID:5178
PubChem CID:5280489
ChemIDplus:
CHEBI:17579
HMDB:|HMDB00561|
PDB Component ID:|BCR|
MetaCyc ID:|CPD1F-129|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00561||

HMDB_EXPERIMENTAL_HSQC: HMDB00561||

HMDB_PREDICTED_HNMR: HMDB00561 ||

HMDB_PREDICTED_CNMR: HMDB00561 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4762470,78,963837138.0N_AN_AN_A
2C4752469,77,953737138.0N_AN_AN_A
3C3692175,67,132727135.0N_AN_AN_A
4C3702176,68,142827135.0N_AN_AN_A
5C4782576,90,843635132.0N_AN_AN_A
6C4772575,89,833535132.0N_AN_AN_A
7C4963376,94,87,88403934.4N_AN_AN_A
8C4953375,93,85,86393934.4N_AN_AN_A
9C3672069,73,112525135.0N_AN_AN_A
10C3682070,74,122625135.0N_AN_AN_A
11C3601666,64,41413130.5N_AN_AN_A
12C3591665,63,31313130.5N_AN_AN_A
13C4742368,66,823433136.5N_AN_AN_A
14C4732367,65,813333136.5N_AN_AN_A
15C4722264,62,803231136.5N_AN_AN_A
16C4712263,61,793131136.5N_AN_AN_A
17C3661960,74,102221128.0N_AN_AN_A
18C3651959,73,92121128.0N_AN_AN_A
19C3641860,72,82019135.0N_AN_AN_A
20C3631859,71,71919135.0N_AN_AN_A
21C3621772,58,61817128.0N_AN_AN_A
22C3611771,57,51717128.0N_AN_AN_A
23C3571561,58,11111130.5N_AN_AN_A
24C3581562,57,21211130.5N_AN_AN_A
25C2903078,92,47,48242333.3N_AN_AN_A
26C2893077,91,45,46232333.3N_AN_AN_A
27C2943296,92,55,56302940.1N_AN_AN_A
28C2933295,91,53,54292940.1N_AN_AN_A
29C1842878,30,31,326517.6N_AN_AN_A
30C1832877,27,28,295517.6N_AN_AN_A
31C1872996,39,40,419728.0N_AN_AN_A
32C1852995,33,34,357728.0N_AN_AN_A
33C1862995,36,37,388728.0N_AN_AN_A
34C1882996,42,43,4410728.0N_AN_AN_A
35C2913189,93,49,50151518.8N_AN_AN_A
36C2923190,94,51,52161518.8N_AN_AN_A
37C1812773,21,22,233316.8N_AN_AN_A
38C1822774,24,25,264316.8N_AN_AN_A
39C1792671,15,16,171116.8N_AN_AN_A
40C1802672,18,19,202116.8N_AN_AN_A
41H471290N_AN_A1.96N_AN_AN_A
42H481290N_AN_A1.96N_AN_AN_A
43H451289N_AN_A1.96N_AN_AN_A
44H461289N_AN_A1.96N_AN_AN_A
45H551494N_AN_A1.57N_AN_AN_A
46H561494N_AN_A1.57N_AN_AN_A
47H531493N_AN_A1.57N_AN_AN_A
48H541493N_AN_A1.57N_AN_AN_A
49H301084N_AN_A1.71N_AN_AN_A
50H311084N_AN_A1.71N_AN_AN_A
51H321084N_AN_A1.71N_AN_AN_A
52H271083N_AN_A1.71N_AN_AN_A
53H281083N_AN_A1.71N_AN_AN_A
54H291083N_AN_A1.71N_AN_AN_A
55H391187N_AN_A1.21N_AN_AN_A
56H401187N_AN_A1.21N_AN_AN_A
57H411187N_AN_A1.21N_AN_AN_A
58H331185N_AN_A1.21N_AN_AN_A
59H341185N_AN_A1.21N_AN_AN_A
60H351185N_AN_A1.21N_AN_AN_A
61H361186N_AN_A1.21N_AN_AN_A
62H371186N_AN_A1.21N_AN_AN_A
63H381186N_AN_A1.21N_AN_AN_A
64H421188N_AN_A1.21N_AN_AN_A
65H431188N_AN_A1.21N_AN_AN_A
66H441188N_AN_A1.21N_AN_AN_A
67H491391N_AN_A1.65N_AN_AN_A
68H501391N_AN_A1.65N_AN_AN_A
69H511392N_AN_A1.65N_AN_AN_A
70H521392N_AN_A1.65N_AN_AN_A
71H21981N_AN_A1.71N_AN_AN_A
72H22981N_AN_A1.71N_AN_AN_A
73H23981N_AN_A1.71N_AN_AN_A
74H24982N_AN_A1.71N_AN_AN_A
75H25982N_AN_A1.71N_AN_AN_A
76H26982N_AN_A1.71N_AN_AN_A
77H15879N_AN_A1.71N_AN_AN_A
78H16879N_AN_A1.71N_AN_AN_A
79H17879N_AN_A1.71N_AN_AN_A
80H18880N_AN_A1.71N_AN_AN_A
81H19880N_AN_A1.71N_AN_AN_A
82H20880N_AN_A1.71N_AN_AN_A
83H13769N_AN_A6.51N_AN_AN_A
84H14770N_AN_A6.51N_AN_AN_A
85H11667N_AN_A6.51N_AN_AN_A
86H12668N_AN_A6.51N_AN_AN_A
87H4260N_AN_A6.51N_AN_AN_A
88H3259N_AN_A6.51N_AN_AN_A
89H10566N_AN_A6.23N_AN_AN_A
90H9565N_AN_A6.23N_AN_AN_A
91H8464N_AN_A6.51N_AN_AN_A
92H7463N_AN_A6.51N_AN_AN_A
93H6362N_AN_A6.23N_AN_AN_A
94H5361N_AN_A6.23N_AN_AN_A
95H1157N_AN_A6.51N_AN_AN_A
96H2158N_AN_A6.51N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00561||

C12N14 Mass data:536.438201798
C13N14 Mass data:576.57239531
C12N15 Mass data:536.438201798
C13N15 Mass data:576.57239531

Miscellanea

Order_Status:DONE
Organism:ana; ath; cme; dra; dre; dtni; eath; ebna; egma; ehan; ehvu; elco; eles; eosa; eppa; esbi; esof; estu; etae; ezma; hsa; map; mmu; pma; pmm; pmn; pmt; rno; syc; syn; syw; tel; ava; cya; cyb; ko; osa; pmi; ptr; syd; sye; syf; syg; ter; avar240292; bbac264462; bbro518; bjap224911; bmal243160; bpar519; bper520; cdip1717; ceff196164; cglu196627; ctep194439; cvio243365; gvio251221; hsp64091; human; lpla220668; lxyl281090; mthe187420; mxan246197; nfar247156; nmen491; nsp103690; oihe182710; plum243265; pmar167539; pmar59919; pmar74547; psp117; ptor263820; save227882; scoe1902; selo1140; selo269084; ssol2287; ssp84588; telo197221; tthe300852; bba; bra; bta; cfa; chu; cph; cte; dge; eli; gfo; gga; gvi; mav; mkm; mmc; mpa; msm; mva; nar; nfa; pen; plt; plu; pmb; pmc; pme; pmf; ppu; pto; pub; rha; rxy; sai; sal; sco; sma; sso; syr; syx; tfu
Location:Fridge C UW Box 2 I3
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: