Structure Database (LMSD)

Common Name
VD 2728
Systematic Name
(5Z,7E,16Z,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestahexaene-1,3,25-triol
Synonyms
LM ID
LMST03020643
Formula
C30H44O3
Exact Mass
Calculate m/z
452.329045
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)
AHKACQBAPDEQTN-WHZAAVMFSA-N
InChi (Click to copy)
InChI=1S/C30H44O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)C([C@]([H])(C)/C=C/C=C/C(CC)(O)CC)=CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
183542
PubChem CID
9890108

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 501.01
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.21
Molar Refractivity 139.21

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Created at
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Updated at
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