Structure database (LMSD)

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LM IDLMST05010053
Common Name(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-
Glucopyranosiduronic acid
Systematic Name(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-
[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-
dimethyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadecan-5-yl]oxy}-3,4,5-
trihydroxyoxane-2-carboxylic acid
Synonyms-
Exact Mass
641.3411 (neutral)    Calculate m/z:
FormulaC32H51NO12
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID53477752
HMDB IDHMDB0002472
InChIKeyBWWWIHHYPYDOJQ-BSGVGGAOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(1
7,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)4
3/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+
,16-,17?,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
SMILESC1C[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)C([C@H](C)CCC(=O)NCC(=O)O)CC[C@@]4([H])[C
@]3([H])[C@H](O)C[C@]2([H])C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1
O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
608.92Topological Polar
Surface Area
225.38Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP3.06Molar
Refractivity
160.82