vitamin D(2) (CHEBI:28934)

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CHEBI:28934 - vitamin D₂

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ChEBI Name	vitamin D₂

ChEBI ID	CHEBI:28934

ChEBI ASCII Name	vitamin D2

Definition	A vitamin D supplement and has been isolated from alfalfa.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:23937, CHEBI:10007

Supplier Information	ChemicalBook:CB3731934, eMolecules:29541226, Selleckchem:vitamin-d2-ergocalciferol, ZINC000004629876

Download	Molfile XML SDF

more structures >>

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D2V - Ideal conformer

Mrv1927 08022114173D

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Mrv1927 08022114173D

73 75 0 0 0 0 999 V2000

8.1670 -2.3280 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0

6.8330 -1.7880 0.9080 C 0 0 1 0 0 0 0 0 0 0 0 0

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5.9530 -1.3780 -0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0

5.6980 -2.5940 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6390 -0.8470 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0

4.2760 0.3810 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0

2.9620 0.9120 0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0

3.2170 2.1280 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0

2.0810 1.3220 -0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0

1.7800 0.0950 -1.6070 C 0 0 1 0 0 0 0 0 0 0 0 0

0.2310 -0.0270 -1.6750 C 0 0 1 0 0 0 0 0 0 0 0 0

-0.2340 1.4010 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0

0.7220 1.7940 -0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0

0.3390 1.0080 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0

0.5290 3.2680 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0

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-2.4920 0.5490 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.8330 0.7600 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0

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-6.1120 -0.0830 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0

-6.4070 -1.2540 1.2970 C 0 0 1 0 0 0 0 0 0 0 0 0

-7.7400 -1.1370 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0

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8.7950 -2.6200 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0

7.9860 -3.1940 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0

8.6720 -1.5530 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0

6.3290 -2.5630 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0

6.1390 -0.1880 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0

7.7160 -0.8650 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0

7.5930 0.2030 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0

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2.4570 0.1370 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7220 2.9030 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0

2.2670 2.5120 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0

3.8440 1.8350 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5690 2.1060 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1870 0.2530 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0

2.2070 -0.8060 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0

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1.0000 1.2870 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0

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2 3 1 0 0 0 0

2 4 1 0 0 0 0

4 5 1 0 0 0 0

4 6 1 0 0 0 0

6 7 2 0 0 0 0

7 8 1 0 0 0 0

8 9 1 0 0 0 0

8 10 1 0 0 0 0

10 11 1 0 0 0 0

10 14 1 0 0 0 0

11 12 1 0 0 0 0

12 13 1 0 0 0 0

13 14 1 0 0 0 0

13 19 1 0 0 0 0

14 15 1 1 0 0 0

14 16 1 0 0 0 0

16 17 1 0 0 0 0

17 18 1 0 0 0 0

18 19 1 0 0 0 0

19 20 2 0 0 0 0

20 21 1 0 0 0 0

21 22 2 0 0 0 0

22 23 1 0 0 0 0

22 28 1 0 0 0 0

23 24 1 0 0 0 0

24 25 1 0 0 0 0

24 26 1 0 0 0 0

26 27 1 0 0 0 0

27 28 1 0 0 0 0

28 29 2 0 0 0 0

1 30 1 0 0 0 0

1 31 1 0 0 0 0

1 32 1 0 0 0 0

2 33 1 0 0 0 0

3 34 1 0 0 0 0

3 35 1 0 0 0 0

3 36 1 0 0 0 0

4 37 1 6 0 0 0

5 38 1 0 0 0 0

5 39 1 0 0 0 0

5 40 1 0 0 0 0

6 41 1 0 0 0 0

7 42 1 0 0 0 0

8 43 1 1 0 0 0

9 44 1 0 0 0 0

9 45 1 0 0 0 0

9 46 1 0 0 0 0

10 47 1 6 0 0 0

11 48 1 0 0 0 0

11 49 1 0 0 0 0

12 50 1 0 0 0 0

12 51 1 0 0 0 0

13 52 1 6 0 0 0

15 53 1 0 0 0 0

15 54 1 0 0 0 0

15 55 1 0 0 0 0

16 56 1 0 0 0 0

16 57 1 0 0 0 0

17 58 1 0 0 0 0

17 59 1 0 0 0 0

18 60 1 0 0 0 0

18 61 1 0 0 0 0

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25 67 1 0 0 0 0

26 68 1 0 0 0 0

26 69 1 0 0 0 0

27 70 1 0 0 0 0

27 71 1 0 0 0 0

29 72 1 0 0 0 0

29 73 1 0 0 0 0

M END): 17 ms

reading 73 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

73 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
[object Object]
Read full article at Wikipedia

Formula

C28H44O

Net Charge

Average Mass

396.659

Monoisotopic Mass

396.33922

InChI

InChI=1S/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

InChIKey

MECHNRXZTMCUDQ-RKHKHRCZSA-N

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	See: DOI
Homo sapiens (NCBI:txid9606)	Found in blood plasma (BTO:0000118). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in saliva (UBERON:0001836). See: Dame, ZT. et al. (2014) The Human Saliva Metabolome (manuscript in preparation)

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. fat-soluble vitamin (role) Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess. (via vitamin D )

Application(s):	nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance. bone density conservation agent An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis. rodenticide A substance used to destroy rodent pests.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	vitamin D₂ (CHEBI:28934) has role bone density conservation agent (CHEBI:50646) vitamin D₂ (CHEBI:28934) has role nutraceutical (CHEBI:50733) vitamin D₂ (CHEBI:28934) has role plant metabolite (CHEBI:76924) vitamin D₂ (CHEBI:28934) has role rodenticide (CHEBI:33288) vitamin D₂ (CHEBI:28934) is a hydroxy seco-steroid (CHEBI:36853) vitamin D₂ (CHEBI:28934) is a seco-ergostane (CHEBI:36819) vitamin D₂ (CHEBI:28934) is a vitamin D (CHEBI:27300)

Incoming	1α,25-dihydroxyvitamin D₂ (CHEBI:86320) has functional parent vitamin D₂ (CHEBI:28934) 25-hydroxyvitamin D₂ (CHEBI:86319) has functional parent vitamin D₂ (CHEBI:28934) paricalcitol (CHEBI:7931) has functional parent vitamin D₂ (CHEBI:28934)

IUPAC Name

(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol

INNs	Sources
ergocalciferol	WHO MedNet
ergocalciférol	WHO MedNet
ergocalciferol	WHO MedNet
ergocalciferolum	WHO MedNet

Synonyms	Sources
(+)-vitamin D₂	ChemIDplus
(3β,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol	NIST Chemistry WebBook
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol	LIPID MAPS
(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol	JCBN
activated ergosterol	ChemIDplus
calciferol	ChemIDplus
ercalciol	JCBN
oleovitamin D₂	NIST Chemistry WebBook
Vitamin D2	KEGG COMPOUND
vitamin D₂	UniProt
Vitamina D2	ChEBI

Brand Names	Sources
Buco-D	ChemIDplus
Decaps	ChemIDplus
Dee-Ron	ChemIDplus
Deltalin	ChemIDplus
Diactol	ChemIDplus
Doral	ChemIDplus
Drisdol	KEGG DRUG
Ertron	ChemIDplus
Geltabs	ChemIDplus
Ostelin	ChemIDplus
Radiostol	ChemIDplus
Radsterin	ChemIDplus
Rodine C	ChemIDplus
Rodinec	ChemIDplus
Sterogyl	ChemIDplus
Vio-D	ChemIDplus
Viosterol	ChemIDplus
Vitavel-D	ChemIDplus

Manual Xrefs	Databases
107	PPDB
2838	DrugCentral
4444351	ChemSpider
C05441	KEGG COMPOUND
D00187	KEGG DRUG
D2V	PDBeChem
DB00153	DrugBank
Ergocalciferol	Wikipedia
FDB012811	FooDB
HMDB0000900	HMDB
LMST03010001	LIPID MAPS
US1680818	Patent
US1871136	Patent
US1902785	Patent
US2030792	Patent
VITAMIN_D2	MetaCyc
View more database links

Registry Numbers	Types	Sources
1310395	Gmelin Registry Number	Gmelin
1916682	Beilstein Registry Number	Beilstein
50-14-6	CAS Registry Number	KEGG COMPOUND
50-14-6	CAS Registry Number	ChemIDplus
50-14-6	CAS Registry Number	NIST Chemistry WebBook

Citations

Last Modified

02 August 2021

CHEBI:28934 - vitamin D2

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CHEBI:28934 - vitamin D₂