Structure Database (LMSD)
Systematic Name
(22E)-3α,6β,7β-Trihydroxy-5β-chol-22-en-24-oic Acid
Synonyms
LM ID
LMST04010231
Formula
Exact Mass
Calculate m/z
406.271925
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OVBZFPUPFCLMFP-JVKJFCMBSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/b7-4+/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
412.99
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.08
Molar Refractivity
111.48
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Created at
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Updated at
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