Structure Database (LMSD)
Common Name
Nannosterol A
Systematic Name
3β,15β,24R,25-tetrahydroxy-5-α-cholestan-7-one
Synonyms
LM ID
LMST01010527
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Active
3D model of Nannosterol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Nannocystis sp.
(#1962667)
Structure Elucidation and Biosynthesis of Nannosterols A and B, Myxobacterial Sterols from Nannocystis sp. MNa10993.,
J Nat Prod, 2023
J Nat Prod, 2023
Pubmed ID:
37011180
String Representations
InChiKey (Click to copy)
LESANLDVJHWDCZ-QWJGFKRLSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(6-7-22(31)25(2,3)32)19-14-21(30)24-23-18(9-11-27(19,24)5)26(4)10-8-17(28)12-16(26)13-20(23)29/h15-19,21-24,28,30-32H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,21-,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C(=O)C[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](O)C(O)(C)C)C[C@@H](O)[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
467.53
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.85
Molar Refractivity
125.75
Admin
Created at
27th Apr 2023
Updated at
27th Apr 2023