LIPID MAPS

Structure Database (LMSD)

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Systematic Name

11β,20-Dihydroxy-3-oxopregn-4-en-21-oic acid

Synonyms

LM ID

LMST02030189

Formula

C₂₂H₃₂O₅

Exact Mass

Calculate m/z

376.224975

Sum Composition

ST 22:3;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

MSUMOHDXPKCNSB-GZFRKYPZSA-N

InChi (Click to copy)

InChI=1S/C22H32O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27)/t14-,15?,16+,17?,18-,20+,21-,22-/m0/s1

SMILES (Click to copy)

[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@]([H])(C(O)CC(O)=O)CCC21

Other Databases

HMDB ID

HMDB11651

PubChem CID

44263340

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 4

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 375.75

Topological Polar Surface Area 94.83

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 3.51

Molar Refractivity 100.87

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