Structure database (LMSD)

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LM IDLMST05010038
Common Name-
Systematic Name3-α,20-α-dihydroxy-5-β-pregnane 3-glucuronide
Synonyms-
Exact Mass
496.3036 (neutral)    Calculate m/z:
FormulaC27H44O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263362
HMDB IDHMDB10352
InChIKeyZFFFJLDTCLJDHL-FSNMTVSXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(
17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,
(H,32,33)/t13-,14-,15-,16+,17?,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1
SMILES[C@]12(CC[C@]3([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC[C@
]3(C)[C@@]1([H])CC[C@]1(C)C([C@H](O)C)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
481.54Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP4.31Molar
Refractivity
129.67