Structure Database (LMSD)

Systematic Name
Cholestane-3,7,12,25-tetrol-3-glucuronide
Synonyms
LM ID
LMST05010042
Formula
C33H56O10
Exact Mass
Calculate m/z
612.38735
Sum Composition
ST 27:0;O4;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

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

Other Databases

HMDB ID
HMDB10355
PubChem CID
44263366

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

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Created at
-
Updated at
23rd Nov 2021