Structure Database (LMSD)

Common Name
7alpha,12alpha-dihydroxy-3-oxocholest-4-en-27-oic acid
Systematic Name
7α,12α-dihydroxy-3-oxocholest-4-en-26-oic acid
Synonyms
LM ID
LMST04030150
Status
Active
Exact Mass
Calculate m/z
446.303225
Formula
C27H42O5
Abbrev
ST 27:3;O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
PEIQVFBLXUEBGA-HMRLIYTKSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,16?,19-,20?,21?,22-,23+,24?,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CCC4C3[C@H](O)CC2=CC(=O)C1

References

Other Databases

PubChem CID
24779660

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 462.25
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.18
Molar Refractivity 123.82

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Created at
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Updated at
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