Standard Compound Records

Database Entry: cq_03040

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Vitamin D3;Cholecalciferol
Synonyms:Vitamin D3;Cholecalciferol;67-97-0;C05443;(1S)-3-[2-[(1S,3aR,7aS)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol;(1S)-3-[2-[(1S,3aR,7aS)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol;HMDB00876;
Molecular Weight:384.63766
Formula:C27H44O
CAS:67-97-0
Isomeric SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
Canonical SMILES:CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
InChI:InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.31e-08 mg/mL [MEYLAN,WM et al. (1996)]; 0.000377 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.98 [Predicted by ALOGPS]; 7.5 [Predicted by PubChem via XLOGP]; 10.24 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05443
PubChem SID:7805
PubChem CID:5280795
ChemIDplus:
CHEBI:28940
HMDB:|HMDB00876|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|cholecalciferol|

NMR related

MMCD Experimental_NMR: expnmr_00530 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00876||

HMDB_PREDICTED_HNMR: HMDB00876 ||

HMDB_PREDICTED_CNMR: HMDB00876 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2563461,49,18,19111131.8N_AN_AN_A
2C2613956,67,28,29141436.1N_AN_AN_A
3C3674561,58,45,40242471.5N_AN_AN_A
4C2583667,50,22,23181845.8N_AN_AN_A
5C4502958,47,492323141.5N_AN_AN_A
6C3472650,48,41313126.5N_AN_AN_A
7C3482747,51,51212122.5N_AN_AN_A
8C4513048,57,682222144.5N_AN_AN_A
9C2573551,59,20,21101032.1N_AN_AN_A
10C4492856,50,462020145.5N_AN_AN_A
11C2593757,66,24,257724.6N_AN_AN_A
12C2664459,72,38,39171737.2N_AN_AN_A
13C4725066,68,71,55272745.9N_AN_AN_A
14C3684651,72,62,41262657.0N_AN_AN_A
15C2624068,65,30,31161627.7N_AN_AN_A
16C2654362,71,36,37151527.4N_AN_AN_A
17C3714972,65,70,44252558.4N_AN_AN_A
18C1553372,15,16,175520.8N_AN_AN_A
19C2462549,2,333109.5N_AN_AN_A
20C3704871,54,64,43212135.9N_AN_AN_A
21C1543270,12,13,144419.4N_AN_AN_A
22C2644270,60,34,359936.1N_AN_AN_A
23C2603864,63,26,276624.6N_AN_AN_A
24C2634160,69,32,338839.9N_AN_AN_A
25C3694763,52,53,42191928.1N_AN_AN_A
26C1523169,6,7,81123.2N_AN_AN_A
27C1533169,9,10,112123.2N_AN_AN_A
28O452467,12828N_AN_AN_AN_A
29H412068N_AN_A2.17N_AN_AN_A
30H442371N_AN_A1.47N_AN_AN_A
31H432270N_AN_A1.64N_AN_AN_A
32H18856N_AN_A1.91N_AN_AN_A
33H19856N_AN_A2.01N_AN_AN_A
34H281361N_AN_A1.355N_AN_AN_A
35H291361N_AN_A1.605N_AN_AN_A
36H401967N_AN_A3.25N_AN_AN_A
37H221058N_AN_A1.985N_AN_AN_A
38H231058N_AN_A2.235N_AN_AN_A
39H20957N_AN_A1.91N_AN_AN_A
40H21957N_AN_A2.01N_AN_AN_A
41H241159N_AN_A1.28N_AN_AN_A
42H251159N_AN_A1.38N_AN_AN_A
43H381866N_AN_A1.085N_AN_AN_A
44H391866N_AN_A1.335N_AN_AN_A
45H301462N_AN_A1.385N_AN_AN_A
46H311462N_AN_A1.635N_AN_AN_A
47H361765N_AN_A1.345N_AN_AN_A
48H371765N_AN_A1.595N_AN_AN_A
49H15755N_AN_A1.16N_AN_AN_A
50H16755N_AN_A1.16N_AN_AN_A
51H17755N_AN_A1.16N_AN_AN_A
52H12654N_AN_A1.06N_AN_AN_A
53H13654N_AN_A1.06N_AN_AN_A
54H14654N_AN_A1.06N_AN_AN_A
55H341664N_AN_A1.25N_AN_AN_A
56H351664N_AN_A1.25N_AN_AN_A
57H261260N_AN_A1.29N_AN_AN_A
58H271260N_AN_A1.29N_AN_AN_A
59H321563N_AN_A1.25N_AN_AN_A
60H331563N_AN_A1.25N_AN_AN_A
61H422169N_AN_A1.83N_AN_AN_A
62H6552N_AN_A1.0115N_AN_AN_A
63H7552N_AN_A1.0115N_AN_AN_A
64H8552N_AN_A1.0115N_AN_AN_A
65H9553N_AN_A1.0115N_AN_AN_A
66H10553N_AN_A1.0115N_AN_AN_A
67H11553N_AN_A1.0115N_AN_AN_A
68H4347N_AN_A6.22N_AN_AN_A
69H5448N_AN_A5.99N_AN_AN_A
70H2246N_AN_A4.98N_AN_AN_A
71H3246N_AN_A4.99N_AN_AN_A
72H1145N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00876||

C12N14 Mass data:384.339216035
C13N14 Mass data:411.429796655
C12N15 Mass data:384.339216035
C13N15 Mass data:411.429796655

Miscellanea

Order_Status:DONE
Organism:map; hsa; fal; ko
Location:Fridge C UW Box 4 B5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug