Structure Database (LMSD)

Common Name
24a,24b-Dihomo-9,10-secocholesta-5,7,10(19),24a-tetraen-1alpha,3,25-triol
Systematic Name
(5Z,7E,24aE)-(1S,3R)-24a,24b-dihomo-9,10-seco-5,7,10(19),24a-cholestatrien-1,3,25-triol
Synonyms
LM ID
LMST03020623
Formula
C29H44O3
Exact Mass
Calculate m/z
440.329045
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)
SFWPJGMGUWDJCE-NLCTUAMCSA-N
InChi (Click to copy)
InChI=1S/C29H44O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-14,16,20,24,26-27,30-32H,2,6-7,9-11,15,17-19H2,1,3-5H3/b16-8+,22-12+,23-13-/t20-,24-,26+,27+,29-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)C([C@@]([H])(CCC/C=C/C(O)(C)C)C)=CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
185801
PubChem CID
24779630

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 486.35
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.04
Molar Refractivity 134.69

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Created at
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Updated at
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