Standard Compound Records

Database Entry: cq_01326

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

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 ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	C4	76	24	70,78,96	38	37	138.0	N_A	N_A	N_A
2	C4	75	24	69,77,95	37	37	138.0	N_A	N_A	N_A
3	C3	69	21	75,67,13	27	27	135.0	N_A	N_A	N_A
4	C3	70	21	76,68,14	28	27	135.0	N_A	N_A	N_A
5	C4	78	25	76,90,84	36	35	132.0	N_A	N_A	N_A
6	C4	77	25	75,89,83	35	35	132.0	N_A	N_A	N_A
7	C4	96	33	76,94,87,88	40	39	34.4	N_A	N_A	N_A
8	C4	95	33	75,93,85,86	39	39	34.4	N_A	N_A	N_A
9	C3	67	20	69,73,11	25	25	135.0	N_A	N_A	N_A
10	C3	68	20	70,74,12	26	25	135.0	N_A	N_A	N_A
11	C3	60	16	66,64,4	14	13	130.5	N_A	N_A	N_A
12	C3	59	16	65,63,3	13	13	130.5	N_A	N_A	N_A
13	C4	74	23	68,66,82	34	33	136.5	N_A	N_A	N_A
14	C4	73	23	67,65,81	33	33	136.5	N_A	N_A	N_A
15	C4	72	22	64,62,80	32	31	136.5	N_A	N_A	N_A
16	C4	71	22	63,61,79	31	31	136.5	N_A	N_A	N_A
17	C3	66	19	60,74,10	22	21	128.0	N_A	N_A	N_A
18	C3	65	19	59,73,9	21	21	128.0	N_A	N_A	N_A
19	C3	64	18	60,72,8	20	19	135.0	N_A	N_A	N_A
20	C3	63	18	59,71,7	19	19	135.0	N_A	N_A	N_A
21	C3	62	17	72,58,6	18	17	128.0	N_A	N_A	N_A
22	C3	61	17	71,57,5	17	17	128.0	N_A	N_A	N_A
23	C3	57	15	61,58,1	11	11	130.5	N_A	N_A	N_A
24	C3	58	15	62,57,2	12	11	130.5	N_A	N_A	N_A
25	C2	90	30	78,92,47,48	24	23	33.3	N_A	N_A	N_A
26	C2	89	30	77,91,45,46	23	23	33.3	N_A	N_A	N_A
27	C2	94	32	96,92,55,56	30	29	40.1	N_A	N_A	N_A
28	C2	93	32	95,91,53,54	29	29	40.1	N_A	N_A	N_A
29	C1	84	28	78,30,31,32	6	5	17.6	N_A	N_A	N_A
30	C1	83	28	77,27,28,29	5	5	17.6	N_A	N_A	N_A
31	C1	87	29	96,39,40,41	9	7	28.0	N_A	N_A	N_A
32	C1	85	29	95,33,34,35	7	7	28.0	N_A	N_A	N_A
33	C1	86	29	95,36,37,38	8	7	28.0	N_A	N_A	N_A
34	C1	88	29	96,42,43,44	10	7	28.0	N_A	N_A	N_A
35	C2	91	31	89,93,49,50	15	15	18.8	N_A	N_A	N_A
36	C2	92	31	90,94,51,52	16	15	18.8	N_A	N_A	N_A
37	C1	81	27	73,21,22,23	3	3	16.8	N_A	N_A	N_A
38	C1	82	27	74,24,25,26	4	3	16.8	N_A	N_A	N_A
39	C1	79	26	71,15,16,17	1	1	16.8	N_A	N_A	N_A
40	C1	80	26	72,18,19,20	2	1	16.8	N_A	N_A	N_A
41	H	47	12	90	N_A	N_A	1.96	N_A	N_A	N_A
42	H	48	12	90	N_A	N_A	1.96	N_A	N_A	N_A
43	H	45	12	89	N_A	N_A	1.96	N_A	N_A	N_A
44	H	46	12	89	N_A	N_A	1.96	N_A	N_A	N_A
45	H	55	14	94	N_A	N_A	1.57	N_A	N_A	N_A
46	H	56	14	94	N_A	N_A	1.57	N_A	N_A	N_A
47	H	53	14	93	N_A	N_A	1.57	N_A	N_A	N_A
48	H	54	14	93	N_A	N_A	1.57	N_A	N_A	N_A
49	H	30	10	84	N_A	N_A	1.71	N_A	N_A	N_A
50	H	31	10	84	N_A	N_A	1.71	N_A	N_A	N_A
51	H	32	10	84	N_A	N_A	1.71	N_A	N_A	N_A
52	H	27	10	83	N_A	N_A	1.71	N_A	N_A	N_A
53	H	28	10	83	N_A	N_A	1.71	N_A	N_A	N_A
54	H	29	10	83	N_A	N_A	1.71	N_A	N_A	N_A
55	H	39	11	87	N_A	N_A	1.21	N_A	N_A	N_A
56	H	40	11	87	N_A	N_A	1.21	N_A	N_A	N_A
57	H	41	11	87	N_A	N_A	1.21	N_A	N_A	N_A
58	H	33	11	85	N_A	N_A	1.21	N_A	N_A	N_A
59	H	34	11	85	N_A	N_A	1.21	N_A	N_A	N_A
60	H	35	11	85	N_A	N_A	1.21	N_A	N_A	N_A
61	H	36	11	86	N_A	N_A	1.21	N_A	N_A	N_A
62	H	37	11	86	N_A	N_A	1.21	N_A	N_A	N_A
63	H	38	11	86	N_A	N_A	1.21	N_A	N_A	N_A
64	H	42	11	88	N_A	N_A	1.21	N_A	N_A	N_A
65	H	43	11	88	N_A	N_A	1.21	N_A	N_A	N_A
66	H	44	11	88	N_A	N_A	1.21	N_A	N_A	N_A
67	H	49	13	91	N_A	N_A	1.65	N_A	N_A	N_A
68	H	50	13	91	N_A	N_A	1.65	N_A	N_A	N_A
69	H	51	13	92	N_A	N_A	1.65	N_A	N_A	N_A
70	H	52	13	92	N_A	N_A	1.65	N_A	N_A	N_A
71	H	21	9	81	N_A	N_A	1.71	N_A	N_A	N_A
72	H	22	9	81	N_A	N_A	1.71	N_A	N_A	N_A
73	H	23	9	81	N_A	N_A	1.71	N_A	N_A	N_A
74	H	24	9	82	N_A	N_A	1.71	N_A	N_A	N_A
75	H	25	9	82	N_A	N_A	1.71	N_A	N_A	N_A
76	H	26	9	82	N_A	N_A	1.71	N_A	N_A	N_A
77	H	15	8	79	N_A	N_A	1.71	N_A	N_A	N_A
78	H	16	8	79	N_A	N_A	1.71	N_A	N_A	N_A
79	H	17	8	79	N_A	N_A	1.71	N_A	N_A	N_A
80	H	18	8	80	N_A	N_A	1.71	N_A	N_A	N_A
81	H	19	8	80	N_A	N_A	1.71	N_A	N_A	N_A
82	H	20	8	80	N_A	N_A	1.71	N_A	N_A	N_A
83	H	13	7	69	N_A	N_A	6.51	N_A	N_A	N_A
84	H	14	7	70	N_A	N_A	6.51	N_A	N_A	N_A
85	H	11	6	67	N_A	N_A	6.51	N_A	N_A	N_A
86	H	12	6	68	N_A	N_A	6.51	N_A	N_A	N_A
87	H	4	2	60	N_A	N_A	6.51	N_A	N_A	N_A
88	H	3	2	59	N_A	N_A	6.51	N_A	N_A	N_A
89	H	10	5	66	N_A	N_A	6.23	N_A	N_A	N_A
90	H	9	5	65	N_A	N_A	6.23	N_A	N_A	N_A
91	H	8	4	64	N_A	N_A	6.51	N_A	N_A	N_A
92	H	7	4	63	N_A	N_A	6.51	N_A	N_A	N_A
93	H	6	3	62	N_A	N_A	6.23	N_A	N_A	N_A
94	H	5	3	61	N_A	N_A	6.23	N_A	N_A	N_A
95	H	1	1	57	N_A	N_A	6.51	N_A	N_A	N_A
96	H	2	1	58	N_A	N_A	6.51	N_A	N_A	N_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: