Structure Database (LMSD)

Systematic Name
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine
Synonyms
LM ID
LMST05030012
Formula
C26H43NO8S
Exact Mass
Calculate m/z
529.270941
Status
Active
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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glycine conjugates [ST0503]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
DKXXSIJHWWVNMO-XROMFQGDSA-N
InChi (Click to copy)
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
SMILES (Click to copy)
O(S(O)(=O)=O)[C@H]1C[C@@]2([H])C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1

Other Databases

HMDB ID
HMDB0002409
CHEBI ID
89129
PubChem CID
21116917

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 503.47
Topological Polar Surface Area 150.23
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 5.53
Molar Refractivity 133.49

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Created at
-
Updated at
1st Apr 2021