Structure Database (LMSD)

Common Name
ZK 168281
Systematic Name
(5Z,7E,22E)-(1S,3R,24R)-25-(carboethoxy-methylene)-26,26-cyclo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol
Synonyms
LM ID
LMST03020622
Formula
C32H46O5
Exact Mass
Calculate m/z
510.334525
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Cytosolic sequestration of the vitamin D receptor as a therapeutic option for vitamin D-induced hypercalcemia.,
Nat Commun, 2020
Pubmed ID: 33288743

String Representations

InChiKey (Click to copy)
FUDAEUIGIJZUAY-UMIRZPQISA-N
InChi (Click to copy)
InChI=1S/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14+,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@]([C@@]([H])(/C=C/[C@@H](O)C4(CC4)/C=C/C(=O)OCC)C)([H])CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
166756
PubChem CID
9806383

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 540.83
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.72
Molar Refractivity 148.50

Admin

Created at
-
Updated at
-