Structure Database (LMSD)

Common Name
7beta,25-dihydroxy-cholestenoic acid
Systematic Name
3β,7β, 25-trihydroxycholest-5-en-26-oic acid
Synonyms
LM ID
LMST04030237
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 27:2;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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)
UOADYMQCTKNNPV-KYCQZYQTSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-16(6-5-11-27(4,32)24(30)31)19-7-8-20-23-21(10-13-26(19,20)3)25(2)12-9-18(28)14-17(25)15-22(23)29/h15-16,18-23,28-29,32H,5-14H2,1-4H3,(H,30,31)/t16-,18+,19-,20+,21+,22+,23+,25+,26-,27?/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(O)(C)C(O)=O)CC[C@@]21[H])[H]

Other Databases

PubChem CID
135312999

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 464.89
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.40
Molar Refractivity 125.40

Admin

Created at
4th Jan 2021
Updated at
4th Jan 2021