Structure Database (LMSD)

Common Name
11-Hydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S,11S)-9,10-seco-5,7,10(19)-cholestatrien-3,11-diol
Synonyms
LM ID
LMST03020669
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
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)
KDPWFHILYNISTF-PJRLEMJLSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-22(16-24(29)17-27(25,26)5)11-10-21-15-23(28)12-9-19(21)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10-,22-11+/t20-,23+,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(=C/C=C2\C(=C)CC[C@H](O)C\2)/C[C@H](O)C[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]/12[H]

Other Databases

PubChem CID
20839398

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 448.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.16
Molar Refractivity 123.60

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Updated at
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