Cholecalciferol
PubChem CID: 5280795
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| Compound Synonyms | Vitamin D3, cholecalciferol, 67-97-0, Colecalciferol, Calciol, Ricketon, Oleovitamin D3, Deparal, Arachitol, Delsterol, Trivitan, Ebivit, Vigantol, Vigorsan, vitamin d-3, Colecalcipherol, Colecalciferolum, Cholecalciferolum, D3-Vicotrat, D3-Vigantol, 1406-16-2, Vi-de-3-hydrosol, NEO Dohyfral D3, Provitina, Rampage, Vitinc Dan-Dee-3, (+)-Vitamin D3, Cholecalciferol, D3, Colecalciferolo, Vi-De3, Duphafral D3 1000, Delta-D, Colecalciferol D3, Quintox, Irradiated 7-dehydrocholesterol, CCRIS 6286, HSDB 820, Videkhol, 7-Dehydrocholesterol, irradiated, FeraCol, CHEBI:28940, Granuvit D3, CC, EINECS 200-673-2, MFCD00078131, Colecalciferolum [INN-Latin], EPA Pesticide Chemical Code 202901, NSC 375571, NSC-375571, UNII-1C6V77QF41, VIGANTOLETTEN, (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, Colecalciferol [INN], 1C6V77QF41, (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol, Vitamin d (cholecalciferol), 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol, AK R215 COMPONENT COLECALCIFEROL, AK-R215 COMPONENT COLECALCIFEROL, 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol, Micro-dee, DTXSID6026294, Vitamin d3 (as cholecalciferol), (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol, 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-, Vitamin d assay system suitability, VidDe-3-hydrosol, 9,10-Secocholesta-5,7,10(19)-trien-3beta-ol, Cholecalciferol [USP:BAN:JAN:ISO], NSC375571, Colecalciferol (INN), (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol, Vitamin D3 10 microg/mL in Acetonitrile, (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol, 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3b,5Z,7E)-, 9,10-Secocholestra-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-, 9,10-Secocholesta-5,7,10(19)-trien-3-ol, Colecalciferolum (INN-Latin), COLECALCIFEROL (MART.), COLECALCIFEROL [MART.], CHOLECALCIFEROL (USP-RS), CHOLECALCIFEROL [USP-RS], 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol, Colecalciferolo [DCIT], 9,10-Secocholesta-5(Z),7(E),10(19)-trien-3(.beta.)-ol, 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3.beta.,5Z,7E)-, CHOLECALCIFEROL (EP MONOGRAPH), Cholecalciferol (USP:BAN:JAN:ISO), CHOLECALCIFEROL [EP MONOGRAPH], CHOLECALCIFEROL (USP MONOGRAPH), CHOLECALCIFEROL [USP MONOGRAPH], (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol, (S,Z)-3-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexan-1-ol, Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-, Vitamin D 3, CCRIS 5813, Vitamin D3 emulsifiable, EINECS 215-797-2, DTXCID306294, UNII-9VU1KI44GP, Devaron, Vitamin D3 (Cholecalciferol), (3.beta.,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol, vitaminum d3, DP-R206, Osteo-Vit3, Prestwick_63, Cholecalciferol D3, NCGC00159331-02, Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3Z)-, 9,10-secocholesta-5,7,10-trien-3-ol, Novel-D3, DECALCITROL, ()-Vitamin D3, Cholecalciferol (D3), Delta-D (TN), VITA-DESIC, CHOLECALCIFEROL IMPURITY A (EP IMPURITY), Vitamin D3 (Standard), Prestwick3_000429, bmse000507, UPCMLD-DP152, VITAMIN D3 [MI], Vitamin D3, Cholecalciferol, VITAMIN D3 [FCC], SCHEMBL3126, 9VU1KI44GP, CHEMBL1042, BSPBio_000418, CHOLECALCIFEROL [ISO], CHOLECALCIFEROL [JAN], Cholecalciferol, 67-97-0, Cholecalciferol (JP18/USP), CHOLECALCIFEROL [HSDB], CHOLECALCIFEROL [VANDF], BPBio1_000460, MEGxm0_000458, COLECALCIFEROL [WHO-DD], COLECALCIFEROL [WHO-IP], UPCMLD-DP152:001, ACon1_001997, A11CC05, COLECALCIFEROL [EMA EPAR], HMS2096E20, Cholecalciferol, >=98% (HPLC), (1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol, (1S,3Z)-3-((2E)-2-((1R,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, (1S,3Z)-3-[(2E)-2-[(1R,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, 2416217-93-9, Cholecalciferol, analytical standard, GROWTH SUPPORTPATCH, HAUTUKI, BDBM50030475, CHOLECALCIFEROL [ORANGE BOOK], HY-15398R, LMST03020001, s4063, Cholecalciferol for system suitability, 5,7-CHOLESTADIEN-3-BETAL-OL, AKOS015950641, AC-8884, CCG-268466, COLECALCIFEROLUM [WHO-IP LATIN], CS-1179, DB00169, DP-R206 COMPONENT VITAMIN D3, FC11742, FC45357, FV74428, SMP1_000068, USEPA/OPP Pesticide Code: 202901, NCGC00091072-01, NCGC00159331-04, BS-42465, HY-15398, Cholecalciferol (D3), analytical standard, NS00008889, C05443, D00188, FOSAMAX PLUS D COMPONENT CHOLECALCIFEROL, Cholecalciferol, meets USP testing specifications, Q139347, (5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol, VITAMIN D ASSAY SYSTEM SUITABILITY [USP-RS], BRD-K62779383-001-05-5, Cholecalciferol - 100IU/mg - contains 2.5g/kg active, 3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol, (3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol, Cholecalciferol, European Pharmacopoeia (EP) Reference Standard, Colecalciferol, British Pharmacopoeia (BP) Reference Standard, (5E,7E)-9,10-SECOCHOLESTA-5,7,10(19)-TRIEN-3beta-OL, Cholecalciferol, United States Pharmacopeia (USP) Reference Standard, Cholecalciferol for system suitability, European Pharmacopoeia (EP) Reference Standard, (1S,3Z)-3-[(2E)-2-[7a-Methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, 200-673-2, Cholecalciferol (Vitamin D3), Pharmaceutical Secondary Standard, Certified Reference Material |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Np Classifier Class | Vitamin D3 and derivatives |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=CC=CC[C@@H]O)CCC6=C))))))))))))))))))C)))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Vitamin d, also known as colecalciferol or calciol, belongs to vitamin d and derivatives class of compounds. Those are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Thus, vitamin d is considered to be a secosteroid lipid molecule. Vitamin d is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Vitamin d can be found in a number of food items such as dumpling, vinegar, chocolate, and margarine, which makes vitamin d a potential biomarker for the consumption of these food products. Vitamin d can be found primarily in blood and urine. Vitamin d is a non-carcinogenic (not listed by IARC) potentially toxic compound. Vitamin d is a drug which is used for the treatment of vitamin d deficiency or insufficiency, refractory rickets (vitamin d resistant rickets), familial hypophosphatemia and hypoparathyroidism, and in the management of hypocalcemia and renal osteodystrophy in patients with chronic renal failure undergoing dialysis. also used in conjunction with calcium in the management and prevention of primary or corticosteroid-induced osteoporosis. |
| Scaffold Graph Node Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Classyfire Subclass | Vitamin d and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9Y6Q9, P05108, P08684, P11712, Q02318, P33261, O15528, P10635, P20813, P04798, P10632, P51589, P11473, Q07973, Q6VVX0, O00268, Q14686, P04276, Q16637, P25779, P10636, P51450, P00352, P02791, P16050, P15428, Q99714, Q96KQ7, P19793, P03372, P10828, Q96RI1, P10275, Q03181, P37231, Q9UBT6, P04150, O94782, P22309, P22310, n.a., P48281, P08659, Q99835, O75496, P04637, Q16236, P10145, P51449, Q9NUW8, P23415, Q16762, Q7BGE6, P61604, P0A6F5, P0DTD1, P04792, P05412 |
| Iupac Name | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT93, NPT51, NPT94, NPT792, NPT151, NPT149, NPT109, NPT198, NPT426 |
| Xlogp | 7.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Vitamin D and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1=CC=C1CCCC2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYSXJUFSXHHAJI-YRZJJWOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -6.734 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 6.253 |
| Synonyms | (+)-Vitamin D3, (1S,3Z)-3-[(2E)-2-[(1R,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, (3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol, (5Z,7E)-(3S)-9,10-Secocholesta-5,7,10(19)-trien-3-ol, Activated 7-dehydrocholesterol, CC, Cholecalciferol, Colecalciferol, Delta-D, Oleovitamin D3, Calciol, (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3Β,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol, δ-D, 7-DEHYDROCHOLESTEROL, ACTIVATED, VITAMIN D, Dihydrocholesterol, Vitamin D 3, (3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol, Cholecalciferols, Vitamin D3, cholecalciferol, vitamin d, vitamin d3 |
| Functional Groups | C=C(C)/C(C)=CC=C(/C)C, CO |
| Compound Name | Cholecalciferol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.837317600000001 |
| Inchi | InChI=1S/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 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Vitamin D and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Odoratissima (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Dactylis Glomerata (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:ISBN:9788172363178 - 7. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362140 - 9. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all