Structure Database (LMSD)

Common Name
1alpha,23R,25S,26-Tetrahydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,23R,25S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol
Synonyms
LM ID
LMST03020674
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
QDZSTMXTBPCCGE-CSZOQDODSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21-25,28-32H,2,5-6,9-16H2,1,3-4H3/b19-7+,20-8-/t17-,21-,22-,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C(/C=C1\C(=C)[C@@H](O)C[C@H](O)C\1)=C1/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)C[C@@H](O)C[C@@](O)(C)CO)CC[C@@]/12[H]

Other Databases

CHEBI ID
190383
PubChem CID
24779647

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 474.61
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 5.08
Molar Refractivity 129.38

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Created at
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Updated at
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