Structure Database (LMSD)

Common Name
1-Hydroxyvitamin D5
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-poriferastatrien-1,3-diol
Synonyms
LM ID
LMST03040004
Status
Active
Exact Mass
Calculate m/z
428.36543
Formula
C29H48O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D5 and derivatives [ST0304]

String Representations

InChiKey (Click to copy)
NWFOBODUYTUMNC-SAHLGKDNSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,6H3/b23-12+,24-13-/t20-,22+,25-,26?,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1(=C/C=C2\C(=C)[C@@H](O)C[C@H](O)C\2)/CCC[C@]2(C)C([C@]([H])(C)CC[C@H](CC)C(C)C)CC[C@@]/12[H]

References

Other Databases

PubChem CID
24779655

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 482.84
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.80
Molar Refractivity 132.77

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Created at
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Updated at
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