Structure Database (LMSD)

Common Name
(6R)-vitamin D3 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
Systematic Name
(7E)-(3S,6R)-9,10-seco-5,7,10(19)-cholestatrien-3-ol 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
Synonyms
  • (6R)-cholecalciferol 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
LM ID
LMST03020541
Formula
C42H59N5O6
Exact Mass
Calculate m/z
729.446535
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)
Fluorescence-Labeling Reaction of Vitamin D Metabolites and Analogs with Fluorescent 1,2,4-Triazoline-3,5-dione (DMEQ-TAD),
Bioorg. Med. Chem. Lett., 1993

String Representations

InChiKey (Click to copy)
NYBIKSUZWYWSGA-LDTINZFCSA-N
InChi (Click to copy)
InChI=1S/C42H59N5O6/c1-25(2)10-8-11-26(3)31-15-16-32-27(12-9-18-42(31,32)4)20-35-30-21-29(48)14-13-28(30)24-46-40(50)45(41(51)47(35)46)19-17-33-39(49)44(5)36-23-38(53-7)37(52-6)22-34(36)43-33/h20,22-23,25-26,29,31-32,35,48H,8-19,21,24H2,1-7H3/b27-20+/t26-,29+,31-,32+,35-,42-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2([H])/C(=C/[C@]2(N3N(CC4CC[C@H](O)CC2=4)C(=O)N(CCC2C(=O)N(C)C4=CC(OC)=C(OC)C=C4N=2)C3=O)[H])/C1

Other Databases

LIPIDBANK ID
VVD0633
PubChem CID
9547644

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 699.92
Topological Polar Surface Area 122.51
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 11
logP 9.31
Molar Refractivity 207.61

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Created at
-
Updated at
17th Mar 2022