Standard Compound Records

Database Entry: cq_03038

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Vitamin D2;Ergocalciferol
Synonyms:Vitamin D2;Ergocalciferol;50-14-6;C05441;(1S)-3-[2-[(1S,3aR,7aS)-7a-methyl-1-[(1S,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol;(1S)-3-[2-[(1S,3aR,7aS)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol;HMDB00900;
Molecular Weight:396.64836
Formula:C28H44O
CAS:50-14-6
Isomeric SMILES:CC(C)[C@@H](C)\C=C\[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)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
InChI:InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Experimental Water Solubility:0.05 mg/mL [TOMLIN,C (1994)]
Predicted Water Solubility:0.000429 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.59 [Predicted by ALOGPS]; 7.274 [Predicted by PubChem via XLOGP]; 10.44 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05441
PubChem SID:7803
PubChem CID:5280793
ChemIDplus:
CHEBI:28934
HMDB:|HMDB00900|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|ergocalciferol|

NMR related

MMCD Experimental_NMR: expnmr_00533 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2593863,51,23,24111131.8N_AN_AN_A
2C2634259,67,31,32141436.1N_AN_AN_A
3C3674663,60,45,39252571.5N_AN_AN_A
4C2603967,52,25,26181845.8N_AN_AN_A
5C4523260,47,512424141.5N_AN_AN_A
6C3472752,48,41313126.5N_AN_AN_A
7C3482847,53,51212122.5N_AN_AN_A
8C4533348,61,702323144.5N_AN_AN_A
9C2614053,62,27,288832.1N_AN_AN_A
10C4513159,52,462121145.5N_AN_AN_A
11C2624161,66,29,307724.6N_AN_AN_A
12C2664562,73,37,38171737.3N_AN_AN_A
13C4735266,70,72,58282846.0N_AN_AN_A
14C3704953,73,64,42272757.1N_AN_AN_A
15C2644370,65,33,34161627.8N_AN_AN_A
16C2654464,72,35,36151527.5N_AN_AN_A
17C3725173,65,69,44262656.5N_AN_AN_A
18C1583773,20,21,226620.9N_AN_AN_A
19C2462651,2,344109.5N_AN_AN_A
20C3694872,55,50,41222240.2N_AN_AN_A
21C1553569,11,12,135520.2N_AN_AN_A
22C3503069,49,71010130.5N_AN_AN_A
23C3492950,68,699135.0N_AN_AN_A
24C3684749,71,54,40202049.5N_AN_AN_A
25C3715068,56,57,43191934.4N_AN_AN_A
26C1563671,14,15,161120.8N_AN_AN_A
27C1573671,17,18,192120.8N_AN_AN_A
28O452567,12929N_AN_AN_AN_A
29H422270N_AN_A2.17N_AN_AN_A
30H442472N_AN_A1.51N_AN_AN_A
31H412169N_AN_A2.33N_AN_AN_A
32C1543468,8,9,103319.0N_AN_AN_A
33H231159N_AN_A1.91N_AN_AN_A
34H241159N_AN_A2.01N_AN_AN_A
35H311563N_AN_A1.355N_AN_AN_A
36H321563N_AN_A1.605N_AN_AN_A
37H391967N_AN_A3.25N_AN_AN_A
38H251260N_AN_A1.985N_AN_AN_A
39H261260N_AN_A2.235N_AN_AN_A
40H271361N_AN_A1.91N_AN_AN_A
41H281361N_AN_A2.01N_AN_AN_A
42H291462N_AN_A1.28N_AN_AN_A
43H301462N_AN_A1.38N_AN_AN_A
44H371866N_AN_A1.085N_AN_AN_A
45H381866N_AN_A1.335N_AN_AN_A
46H331664N_AN_A1.385N_AN_AN_A
47H341664N_AN_A1.635N_AN_AN_A
48H351765N_AN_A1.345N_AN_AN_A
49H361765N_AN_A1.595N_AN_AN_A
50H201058N_AN_A1.16N_AN_AN_A
51H211058N_AN_A1.16N_AN_AN_A
52H221058N_AN_A1.16N_AN_AN_A
53H11855N_AN_A1.16N_AN_AN_A
54H12855N_AN_A1.16N_AN_AN_A
55H13855N_AN_A1.16N_AN_AN_A
56H402068N_AN_A2.33N_AN_AN_A
57H432371N_AN_A1.86N_AN_AN_A
58H14956N_AN_A1.0115N_AN_AN_A
59H15956N_AN_A1.0115N_AN_AN_A
60H16956N_AN_A1.0115N_AN_AN_A
61H17957N_AN_A1.0115N_AN_AN_A
62H18957N_AN_A1.0115N_AN_AN_A
63H19957N_AN_A1.0115N_AN_AN_A
64H8754N_AN_A1.16N_AN_AN_A
65H9754N_AN_A1.16N_AN_AN_A
66H10754N_AN_A1.16N_AN_AN_A
67H4347N_AN_A6.22N_AN_AN_A
68H5448N_AN_A5.99N_AN_AN_A
69H2246N_AN_A4.98N_AN_AN_A
70H3246N_AN_A4.99N_AN_AN_A
71H7650N_AN_A5.48N_AN_AN_A
72H6549N_AN_A5.48N_AN_AN_A
73H1145N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00900||

C12N14 Mass data:396.339216035
C13N14 Mass data:424.433151493
C12N15 Mass data:396.339216035
C13N15 Mass data:424.433151493

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko
Location:Fridge C UW Box 4 B7
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug