Structure Database (LMSD)

Common Name
KH 1049
Systematic Name
(5E,7E)-(1S,3R,20R)-22-oxa-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03060004
Formula
C28H46O4
Exact Mass
Calculate m/z
446.33961
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D7 and derivatives [ST0306]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Differential effects of 1,25-dihydroxyvitamin D3-analogs on osteoblast-like cells and on in vitro bone resorption.,
J Steroid Biochem Mol Biol, 1995
Pubmed ID: 8541230

String Representations

InChiKey (Click to copy)
MEJNJVYTSDEKIO-HZUHCLFRSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11+/t20-,23-,24-,25+,26+,28-/m1/s1
SMILES (Click to copy)
C(/C=C1\C[C@@H](O)C[C@H](O)C\1=C)=C1/CCC[C@]2(C)[C@@]([H])([C@@H](C)OCCCCC(O)(C)C)CC[C@@]/12[H]

Other Databases

CHEBI ID
178537
PubChem CID
73946505

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 483.12
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.90
Molar Refractivity 132.83

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Created at
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Updated at
9th Aug 2024