Structure Database (LMSD)

Systematic Name
Cholestane-3,7,12,25-tetrol-3-glucuronide
Synonyms
LM ID
LMST05010042
Status
Active
Exact Mass
Calculate m/z
612.38735
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

HMDB ID
PubChem CID

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