Structure database (LMSD)

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LM IDLMST05010046
Common NameDeoxycholic acid 3-glucuronide
Systematic Name-
Synonyms-
Exact Mass
568.3248 (neutral)    Calculate m/z:
FormulaC30H48O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263368
HMDB IDHMDB02596
InChIKeyNNEIBJNHWVDJBA-GYSLYLNXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20
(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,2
8,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+
,24+,25-,26+,28-,29+,30-/m1/s1
SMILESO([C@H]1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)O)[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
548.38Topological Polar
Surface Area
176.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP4.40Molar
Refractivity
145.41