Structure Database (LMSD)

Common Name
3beta-hydroxy-7-oxocholest-5-en-(25R)26-oic acid
Systematic Name
3β-hydroxy-7-oxocholest-5-en-(25R)26-oic acid
Synonyms
  • 3betaH,7O-CA
LM ID
LMST04030239
Formula
Exact Mass
Calculate m/z
430.30831
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Bile acid biosynthesis in Smith-Lemli-Opitz syndrome bypassing cholesterol: Potential importance of pathway intermediates.,
J Steroid Biochem Mol Biol, 2020
Pubmed ID: 33246156

String Representations

InChiKey (Click to copy)
QOEPZHFZXUROGV-BXDHRDAUSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C(=O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@@H](C)C(=O)O)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 453.46
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 121.92

Admin

Created at
20th Jan 2021
Updated at
20th Jan 2021