Structure Database (LMSD)

Common Name
Uniflorsterone
Systematic Name
2β,3β,11α,14α,20R,23S-hexahydroxy-5β-cholesta-7-en-6-one
Synonyms
LM ID
LMST01010576
Formula
C27H44O7
Exact Mass
Calculate m/z
480.308705
Sum Composition
ST 27:2;O7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Leuzea uniflora (#362646)
Magnoliopsida (#3398)
A new ecdysterone from Rhaponticum uniflorum

String Representations

InChiKey (Click to copy)
USEXUKLMRWKSSD-BXRZRDGUSA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-14(2)8-15(28)11-26(5,33)22-6-7-27(34)17-10-18(29)16-9-19(30)20(31)12-24(16,3)23(17)21(32)13-25(22,27)4/h10,14-16,19-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,16-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]([H])([C@H](O)C[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)C[C@@H](O)CC(C)C)C)[C@]21C

Other Databases

PubChem CID
171116440

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 482.47
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.43
Molar Refractivity 129.60

Admin

Created at
30th Jun 2023
Updated at
30th Jun 2023