Structure Database (LMSD)
Systematic Name
Cholestane-3,7,12,25-tetrol-3-glucuronide
Synonyms
LM ID
LMST05010042
Formula
Exact Mass
Calculate m/z
612.38735
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FHOADKVSESICIH-MXSWZLSHSA-N
InChi (Click to copy)
InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,30-,32+,33-/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCCC(O)(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
References
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
602.92
Topological Polar Surface Area
179.21
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
5.02
Molar Refractivity
161.11
Admin
Created at
-
Updated at
23rd Nov 2021