Structure database (LMSD)

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LM IDLMST05010052
Common Name(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid
Systematic Name(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-
yl]-9-hydroxy-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
568.3247 (neutral)    Calculate m/z:
FormulaC30H48O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID21252299
HMDB IDHMDB0002430
InChIKeyGDNGOAUIUTXUES-RWDHRDFGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-
16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,2
8,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+
,24+,25-,26+,28?,29+,30-/m1/s1
SMILES[C@]12(C)CC[C@@]3([H])[C@@]([H])([C@H](O)C[C@]4([H])C[C@H](OC5O[C@H](C(O)=O)[C@@
H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCC(=O)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