Structure Database (LMSD)

H H O H O
Common Name
Vitamin D3 palmitate
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3-yl hexadecanoate
Synonyms
LM ID
LMST03020653
Formula
C43H74O2
Exact Mass
Calculate m/z
622.56888
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)
FURKZYNGFYQYCT-FYJQBVBESA-N
InChi (Click to copy)
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-42(44)45-39-29-26-35(4)38(33-39)28-27-37-24-21-32-43(6)40(30-31-41(37)43)36(5)23-20-22-34(2)3/h27-28,34,36,39-41H,4,7-26,29-33H2,1-3,5-6H3/b37-27+,38-28-/t36-,39+,40-,41+,43-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1OC(CCCCCCCCCCCCCCC)=O

References

Other Databases

PubChem CID
10326579

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 722.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.94
Molar Refractivity 195.89

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Created at
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Updated at
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