Structure database (LMSD)

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LM IDLMST05010051
Common Name-
Systematic Name(2S,3S,4S,5R,6R)-6-[[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-carboxy-1-
methyl-propyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxy-
tetrahydropyran-2-carboxylic acid
Synonyms-
Exact Mass
568.3247 (neutral)    Calculate m/z:
FormulaC30H48O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID118701023
InChIKeyMAXKTGFGXCXJFY-IEWFBPGASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35
)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/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]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@H]1CC2[C@]([H])(CC[C@]3(C)
[C@@]([H])([C@H](C)CCC(=O)O)CC[C@@]23[H])[C@@]2(C)CC[C@H](CC21)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