Structure Database (LMSD)

Common Name
(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct
Systematic Name
(7E)-(3S,6S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol 6,19-(4-phenyl-1,2,4-triazoline-3,5-dionne) adduct
Synonyms
  • (6S)-cholecalciferol 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct
LM ID
LMST03020537
Formula
C35H49N3O3
Exact Mass
Calculate m/z
559.377392
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)
Studies on the adduct of 4-phenyl-1,2,4-triazoline-3,5-dione with vitamin D3.,
J Org Chem, 1976
Pubmed ID: 180271

String Representations

InChiKey (Click to copy)
UBHUZZQIZUIHDG-SDSGMYKVSA-N
InChi (Click to copy)
InChI=1S/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3/b25-20+/t24-,28+,30-,31+,32+,35-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)CC2[C@]([H])(/C=C3/[C@]4([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]4(C)CCC/3)N3C(=O)N(C4C=CC=CC=4)C(=O)N3CC=2CC1

Other Databases

LIPIDBANK ID
VVD0629
PubChem CID
9547641

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 558.99
Topological Polar Surface Area 69.16
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 8.89
Molar Refractivity 165.05

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Created at
-
Updated at
17th Mar 2022