Structure Database (LMSD)

OH HO OH H H HO H OH
Common Name
(20S)-24-Hydroxygeminivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20S)-20-(3R,4-dihydroxy-4-methy-propyl)-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
Synonyms
LM ID
LMST03020633
Formula
C32H54O5
Exact Mass
Calculate m/z
518.397125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
UAKRHUPVCAWPPT-WTRXMQLZSA-N
InChi (Click to copy)
InChI=1S/C32H54O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-29,33-37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25+,26-,27+,28-,29+,32-/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)CC[C@@H](O)C(O)(C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

References

Other Databases

CHEBI ID
188281
PubChem CID
11226140

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 561.11
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 7.03
Molar Refractivity 152.46

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Created at
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Updated at
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